cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide

C18H23ClN2O2 — CID 124778922

IUPACcis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)N1CC[C@H](CN(C)C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H23ClN2O2/c1-12(22)21-8-7-13(11-21)10-20(2)18(23)17-9-16(17)14-3-5-15(19)6-4-14/h3-6,13,16-17H,7-11H2,1-2H3/t13-,16+,17+/m1/s1
InChIKeyYUUTYVTZQQFBMD-COXVUDFISA-N
MW334.85 g/mol
LogP2.77
Rot. Bonds4

About cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 124778922) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID124778922
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Namecis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)N1CC[C@H](CN(C)C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H23ClN2O2/c1-12(22)21-8-7-13(11-21)10-20(2)18(23)17-9-16(17)14-3-5-15(19)6-4-14/h3-6,13,16-17H,7-11H2,1-2H3/t13-,16+,17+/m1/s1
InChIKeyYUUTYVTZQQFBMD-COXVUDFISA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 97075513
2-(4-chlorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclopropane-1-carboxamide
CID 111695134
trans-(1R,2R)-2-(4-chlorophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 45026975
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
2-(4-chlorophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide;ethane
CID 142901928
1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 97156859
1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 75389112
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134576
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 19450102
[2-(3,4-dichlorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539791
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 19458449
[2-(4-chlorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022900

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide (CID 124778922) is cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide is CC(=O)N1CC[C@H](CN(C)C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is YUUTYVTZQQFBMD-COXVUDFISA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-12(22)21-8-7-13(11-21)10-20(2)18(23)17-9-16(17)14-3-5-15(19)6-4-14/h3-6,13,16-17H,7-11H2,1-2H3/t13-,16+,17+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 334.85 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 124778922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).