(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H34N2O4 — CID 66970873

IUPAC(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C2)CC1
InChIInChI=1S/C19H34N2O4/c1-17(2,3)25-16(24)21-12-14(11-19(21,6)15(22)23)20-13-7-9-18(4,5)10-8-13/h13-14,20H,7-12H2,1-6H3,(H,22,23)/t14-,19-/m0/s1
InChIKeyNLNWGLGNWYWDBA-LIRRHRJNSA-N
MW354.49 g/mol
LogP3.40
Rot. Bonds3

About (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 66970873) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID66970873
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C2)CC1
InChIInChI=1S/C19H34N2O4/c1-17(2,3)25-16(24)21-12-14(11-19(21,6)15(22)23)20-13-7-9-18(4,5)10-8-13/h13-14,20H,7-12H2,1-6H3,(H,22,23)/t14-,19-/m0/s1
InChIKeyNLNWGLGNWYWDBA-LIRRHRJNSA-N
XLogP3.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 66970873) is (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC1(C)CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C2)CC1.
What is the InChIKey of (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLNWGLGNWYWDBA-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-17(2,3)25-16(24)21-12-14(11-19(21,6)15(22)23)20-13-7-9-18(4,5)10-8-13/h13-14,20H,7-12H2,1-6H3,(H,22,23)/t14-,19-/m0/s1.
What are the key properties of (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66970873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).