(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

C18H26N2O4 — CID 155911297

IUPAC(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCC(=O)c1cc(CN2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)n(C)c1
InChIInChI=1S/C18H26N2O4/c1-12(21)14-7-15(19(2)9-14)10-20-6-5-16(22)18(11-20,17(23)24)8-13-3-4-13/h7,9,13,16,22H,3-6,8,10-11H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyQBFXUHINGGEYDA-FUHWJXTLSA-N
MW334.42 g/mol
LogP1.67
Rot. Bonds6

About (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 155911297) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID155911297
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCC(=O)c1cc(CN2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)n(C)c1
InChIInChI=1S/C18H26N2O4/c1-12(21)14-7-15(19(2)9-14)10-20-6-5-16(22)18(11-20,17(23)24)8-13-3-4-13/h7,9,13,16,22H,3-6,8,10-11H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyQBFXUHINGGEYDA-FUHWJXTLSA-N
XLogP1.67
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid (CID 155911297) is (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid is CC(=O)c1cc(CN2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)n(C)c1.
What is the InChIKey of (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is QBFXUHINGGEYDA-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(21)14-7-15(19(2)9-14)10-20-6-5-16(22)18(11-20,17(23)24)8-13-3-4-13/h7,9,13,16,22H,3-6,8,10-11H2,1-2H3,(H,23,24)/t16-,18+/m0/s1.
What are the key properties of (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 155911297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).