5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid

C17H17ClN2O4 — CID 167847736

IUPAC5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
SMILESCN1CC[C@@H](NC(=O)c2cc(C(=O)O)co2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4/c1-20-7-6-13(15(20)10-2-4-12(18)5-3-10)19-16(21)14-8-11(9-24-14)17(22)23/h2-5,8-9,13,15H,6-7H2,1H3,(H,19,21)(H,22,23)/t13-,15+/m1/s1
InChIKeyLVBBIRPERDCOQI-HIFRSBDPSA-N
MW348.79 g/mol
LogP2.81
Rot. Bonds4

About 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid

5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid (PubChem CID 167847736) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
PubChem CID167847736
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
SMILESCN1CC[C@@H](NC(=O)c2cc(C(=O)O)co2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4/c1-20-7-6-13(15(20)10-2-4-12(18)5-3-10)19-16(21)14-8-11(9-24-14)17(22)23/h2-5,8-9,13,15H,6-7H2,1H3,(H,19,21)(H,22,23)/t13-,15+/m1/s1
InChIKeyLVBBIRPERDCOQI-HIFRSBDPSA-N
XLogP2.81
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122032243
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 75392846
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 124778983
5-[(2-methylcyclopropyl)carbamoyl]furan-3-carboxylic acid
CID 104607507
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 97242613
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 124778682
(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120640597
tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 97071961
tert-butyl N-[2-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 98794878
1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
CID 99108546

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid (CID 167847736) is 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid is CN1CC[C@@H](NC(=O)c2cc(C(=O)O)co2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid?
The InChIKey is LVBBIRPERDCOQI-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-20-7-6-13(15(20)10-2-4-12(18)5-3-10)19-16(21)14-8-11(9-24-14)17(22)23/h2-5,8-9,13,15H,6-7H2,1H3,(H,19,21)(H,22,23)/t13-,15+/m1/s1.
What are the key properties of 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid?
5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 167847736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).