1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate

C20H28N2O6 — CID 66714961

IUPAC1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-5-26-17(23)15-11-22(19(25)28-20(2,3)4)12-16(15)21-18(24)27-13-14-9-7-6-8-10-14/h6-10,15-16H,5,11-13H2,1-4H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyMEQCTPZKRZQXNE-HOTGVXAUSA-N
MW392.45 g/mol
LogP2.71
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate (PubChem CID 66714961) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
PubChem CID66714961
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-5-26-17(23)15-11-22(19(25)28-20(2,3)4)12-16(15)21-18(24)27-13-14-9-7-6-8-10-14/h6-10,15-16H,5,11-13H2,1-4H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyMEQCTPZKRZQXNE-HOTGVXAUSA-N
XLogP2.71
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate (CID 66714961) is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate?
The InChIKey is MEQCTPZKRZQXNE-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-5-26-17(23)15-11-22(19(25)28-20(2,3)4)12-16(15)21-18(24)27-13-14-9-7-6-8-10-14/h6-10,15-16H,5,11-13H2,1-4H3,(H,21,24)/t15-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 66714961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).