(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

C16H27NO3 — CID 120952125

IUPAC(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C16H27NO3/c1-10(2)12-4-6-13(7-5-12)15(18)17-8-11(3)14(9-17)16(19)20/h10-14H,4-9H2,1-3H3,(H,19,20)/t11-,12?,13?,14-/m1/s1
InChIKeyLIKATZXPWGDWPJ-BLYZHGLHSA-N
MW281.40 g/mol
LogP2.63
Rot. Bonds3

About (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952125) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952125
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C16H27NO3/c1-10(2)12-4-6-13(7-5-12)15(18)17-8-11(3)14(9-17)16(19)20/h10-14H,4-9H2,1-3H3,(H,19,20)/t11-,12?,13?,14-/m1/s1
InChIKeyLIKATZXPWGDWPJ-BLYZHGLHSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (CID 120952125) is (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is CC(C)C1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1.
What is the InChIKey of (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LIKATZXPWGDWPJ-BLYZHGLHSA-N. The full InChI is InChI=1S/C16H27NO3/c1-10(2)12-4-6-13(7-5-12)15(18)17-8-11(3)14(9-17)16(19)20/h10-14H,4-9H2,1-3H3,(H,19,20)/t11-,12?,13?,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).