(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid

C18H26N2O4 — CID 138012761

IUPAC(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(CN2C[C@@H](C(=O)O)[C@H](C3CCCC3)C2)n1C
InChIInChI=1S/C18H26N2O4/c1-19-13(7-8-16(19)18(23)24-2)9-20-10-14(12-5-3-4-6-12)15(11-20)17(21)22/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyUQWWLWAIJNWQDD-LSDHHAIUSA-N
MW334.42 g/mol
LogP2.13
Rot. Bonds5

About (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 138012761) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID138012761
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(CN2C[C@@H](C(=O)O)[C@H](C3CCCC3)C2)n1C
InChIInChI=1S/C18H26N2O4/c1-19-13(7-8-16(19)18(23)24-2)9-20-10-14(12-5-3-4-6-12)15(11-20)17(21)22/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyUQWWLWAIJNWQDD-LSDHHAIUSA-N
XLogP2.13
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 138012761) is (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid is COC(=O)c1ccc(CN2C[C@@H](C(=O)O)[C@H](C3CCCC3)C2)n1C.
What is the InChIKey of (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UQWWLWAIJNWQDD-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19-13(7-8-16(19)18(23)24-2)9-20-10-14(12-5-3-4-6-12)15(11-20)17(21)22/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138012761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).