1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride

C42H58Cl2F2N6O10 — CID 158958112

IUPAC1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)N1Cc2cccc(F)c2C1.Cl.O=C(Cl)N1Cc2cccc(F)c2C1
InChIInChI=1S/C21H28FN3O5.C12H22N2O4.C9H7ClFNO.ClH/c1-5-29-18(26)15-11-25(20(28)30-21(2,3)4)12-17(15)23-19(27)24-9-13-7-6-8-16(22)14(13)10-24;1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4;10-9(13)12-4-6-2-1-3-8(11)7(6)5-12;/h6-8,15,17H,5,9-12H2,1-4H3,(H,23,27);8-9H,5-7,13H2,1-4H3;1-3H,4-5H2;1H/t15-,17-;8-,9-;;/m00../s1
InChIKeyPFABDNZKTIXFLO-BMEHGSJOSA-N
MW915.86 g/mol
LogP6.32
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride (PubChem CID 158958112) has the molecular formula C42H58Cl2F2N6O10 and a molecular weight of 915.86 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride
PubChem CID158958112
Molecular FormulaC42H58Cl2F2N6O10
Molecular Weight915.86 g/mol
Exact Mass914.36
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)N1Cc2cccc(F)c2C1.Cl.O=C(Cl)N1Cc2cccc(F)c2C1
InChIInChI=1S/C21H28FN3O5.C12H22N2O4.C9H7ClFNO.ClH/c1-5-29-18(26)15-11-25(20(28)30-21(2,3)4)12-17(15)23-19(27)24-9-13-7-6-8-16(22)14(13)10-24;1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4;10-9(13)12-4-6-2-1-3-8(11)7(6)5-12;/h6-8,15,17H,5,9-12H2,1-4H3,(H,23,27);8-9H,5-7,13H2,1-4H3;1-3H,4-5H2;1H/t15-,17-;8-,9-;;/m00../s1
InChIKeyPFABDNZKTIXFLO-BMEHGSJOSA-N
XLogP6.32
TPSA190.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.86
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
CID 68880675
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
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1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 71129911
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride (CID 158958112) is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)N1Cc2cccc(F)c2C1.Cl.O=C(Cl)N1Cc2cccc(F)c2C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride?
The InChIKey is PFABDNZKTIXFLO-BMEHGSJOSA-N. The full InChI is InChI=1S/C21H28FN3O5.C12H22N2O4.C9H7ClFNO.ClH/c1-5-29-18(26)15-11-25(20(28)30-21(2,3)4)12-17(15)23-19(27)24-9-13-7-6-8-16(22)14(13)10-24;1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4;10-9(13)12-4-6-2-1-3-8(11)7(6)5-12;/h6-8,15,17H,5,9-12H2,1-4H3,(H,23,27);8-9H,5-7,13H2,1-4H3;1-3H,4-5H2;1H/t15-,17-;8-,9-;;/m00../s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride?
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride has a molecular weight of 915.86 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride is sourced from PubChem (CID 158958112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).