methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C20H34N2O6 — CID 70298134

IUPACmethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1
InChIInChI=1S/C20H34N2O6/c1-20(2,3)12-28-19(26)21-16(13-8-6-5-7-9-13)17(24)22-11-14(23)10-15(22)18(25)27-4/h13-16,23H,5-12H2,1-4H3,(H,21,26)/t14-,15+,16+/m1/s1
InChIKeyVOVZOYSQXUFJLM-PMPSAXMXSA-N
MW398.50 g/mol
LogP1.84
Rot. Bonds5

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 70298134) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID70298134
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1
InChIInChI=1S/C20H34N2O6/c1-20(2,3)12-28-19(26)21-16(13-8-6-5-7-9-13)17(24)22-11-14(23)10-15(22)18(25)27-4/h13-16,23H,5-12H2,1-4H3,(H,21,26)/t14-,15+,16+/m1/s1
InChIKeyVOVZOYSQXUFJLM-PMPSAXMXSA-N
XLogP1.84
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

Microcolin M
CID 139291861
1-(Boc-L-valyl)-(4R)-4-hydroxy-L-proline
CID 10568416
methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 73350086
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid
CID 5278186
1-(Boc-L-leucyl)-(4R)-4-hydroxy-L-proline
CID 44429243
(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 154572001
tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium
CID 142267893
butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 176629137
(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 162405390
methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 162405391
1-{(2R)-2-[(tert-butoxycarbonyl)amino]-2-cyclohexylethanoyl}-L-proline
CID 9975432
Boc-D-Cha-Pro-OH
CID 10642798

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 70298134) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VOVZOYSQXUFJLM-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-20(2,3)12-28-19(26)21-16(13-8-6-5-7-9-13)17(24)22-11-14(23)10-15(22)18(25)27-4/h13-16,23H,5-12H2,1-4H3,(H,21,26)/t14-,15+,16+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 70298134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).