1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate

C20H36N2O6 — CID 16753467

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@H]1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-9-26-15(23)20(8)13-22(17(25)28-19(5,6)7)12-14(20)10-11-21-16(24)27-18(2,3)4/h14H,9-13H2,1-8H3,(H,21,24)/t14-,20+/m1/s1
InChIKeyIQRQVKJYNWKOSC-VLIAUNLRSA-N
MW400.52 g/mol
LogP3.34
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 16753467) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate
PubChem CID16753467
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@H]1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-9-26-15(23)20(8)13-22(17(25)28-19(5,6)7)12-14(20)10-11-21-16(24)27-18(2,3)4/h14H,9-13H2,1-8H3,(H,21,24)/t14-,20+/m1/s1
InChIKeyIQRQVKJYNWKOSC-VLIAUNLRSA-N
XLogP3.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.34
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

3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
CID 175882393
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 4-(2-hydroxyethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 82379353
6-O-tert-butyl 8-O-ethyl 6-azaspiro[3.4]octane-6,8-dicarboxylate
CID 127264203
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996
tert-butyl 4-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 82380941
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate (CID 16753467) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@H]1CCNC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is IQRQVKJYNWKOSC-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-9-26-15(23)20(8)13-22(17(25)28-19(5,6)7)12-14(20)10-11-21-16(24)27-18(2,3)4/h14H,9-13H2,1-8H3,(H,21,24)/t14-,20+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.34, 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 (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 16753467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).