3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide

C12H24N2O2 — CID 111443668

IUPAC3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide
SMILESCC(C)CCCNC(=O)N1CCC(CO)C1
InChIInChI=1S/C12H24N2O2/c1-10(2)4-3-6-13-12(16)14-7-5-11(8-14)9-15/h10-11,15H,3-9H2,1-2H3,(H,13,16)
InChIKeyMSWKLJBJBPJOKU-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.45
Rot. Bonds5

About 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide (PubChem CID 111443668) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide
PubChem CID111443668
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide
SMILESCC(C)CCCNC(=O)N1CCC(CO)C1
InChIInChI=1S/C12H24N2O2/c1-10(2)4-3-6-13-12(16)14-7-5-11(8-14)9-15/h10-11,15H,3-9H2,1-2H3,(H,13,16)
InChIKeyMSWKLJBJBPJOKU-UHFFFAOYSA-N
XLogP1.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 104686905
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161
3-(hydroxymethyl)-N-(5-methylhexan-2-yl)pyrrolidine-1-carboxamide
CID 111443461
(3S)-3-[(1S)-1-hydroxyethyl]-N-(5-methylhexyl)pyrrolidine-1-carboxamide
CID 97351621
4-(hydroxymethyl)-N-(6-methylheptan-2-yl)piperidine-1-carboxamide
CID 110894480
4-(hydroxymethyl)-N-pentylpiperidine-1-carboxamide
CID 110894057
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
4-[2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]heptanoic acid
CID 115965821
N-(4,4-dimethylpentyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111444336
(3R)-3-(hydroxymethyl)-N-methoxypyrrolidine-1-carboxamide
CID 130668438
4-(1-hydroxyethyl)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 111437840
3-(hydroxymethyl)-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 111444197

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide (CID 111443668) is 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide is CC(C)CCCNC(=O)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide?
The InChIKey is MSWKLJBJBPJOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10(2)4-3-6-13-12(16)14-7-5-11(8-14)9-15/h10-11,15H,3-9H2,1-2H3,(H,13,16).
What are the key properties of 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide has a molecular weight of 228.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).