4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid

C16H28N2O4 — CID 122022432

IUPAC4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCC1(O)CCCCC1C1CCCN1C(=O)NCCCC(=O)O
InChIInChI=1S/C16H28N2O4/c1-16(22)9-3-2-6-12(16)13-7-5-11-18(13)15(21)17-10-4-8-14(19)20/h12-13,22H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBRPUQADECOVFBQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.97
Rot. Bonds5

About 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022432) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122022432
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCC1(O)CCCCC1C1CCCN1C(=O)NCCCC(=O)O
InChIInChI=1S/C16H28N2O4/c1-16(22)9-3-2-6-12(16)13-7-5-11-18(13)15(21)17-10-4-8-14(19)20/h12-13,22H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBRPUQADECOVFBQ-UHFFFAOYSA-N
XLogP1.97
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122022432) is 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid is CC1(O)CCCCC1C1CCCN1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is BRPUQADECOVFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(22)9-3-2-6-12(16)13-7-5-11-18(13)15(21)17-10-4-8-14(19)20/h12-13,22H,2-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).