cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H22ClFN2O3 — CID 122066314

IUPACcis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN1CCC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H22ClFN2O3/c1-18(2)13(14(18)17(24)25)16(23)21-12-6-7-22(3)15(12)9-4-5-10(19)11(20)8-9/h4-5,8,12-15H,6-7H2,1-3H3,(H,21,23)(H,24,25)/t12?,13-,14+,15?/m0/s1
InChIKeyHJPMGAYZDQJQTE-RAFNIBEQSA-N
MW368.84 g/mol
LogP2.70
Rot. Bonds4

About cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066314) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066314
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Namecis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN1CCC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H22ClFN2O3/c1-18(2)13(14(18)17(24)25)16(23)21-12-6-7-22(3)15(12)9-4-5-10(19)11(20)8-9/h4-5,8,12-15H,6-7H2,1-3H3,(H,21,23)(H,24,25)/t12?,13-,14+,15?/m0/s1
InChIKeyHJPMGAYZDQJQTE-RAFNIBEQSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066287
(2R)-N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-6-oxopiperidine-2-carboxamide
CID 146150243
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 124778682
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-2-carboxamide
CID 124778983
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
CID 97242249
(3R)-N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]oxolane-3-carboxamide
CID 129432752
1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 98854487
1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 97248752
(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
CID 120874045
(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120641228
1-[[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123325

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066314) is cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN1CCC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HJPMGAYZDQJQTE-RAFNIBEQSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-18(2)13(14(18)17(24)25)16(23)21-12-6-7-22(3)15(12)9-4-5-10(19)11(20)8-9/h4-5,8,12-15H,6-7H2,1-3H3,(H,21,23)(H,24,25)/t12?,13-,14+,15?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 368.84 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).