cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid

C16H19F2NO3 — CID 129466151

IUPACcis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F2NO3/c1-9(13-8-12(17)5-6-14(13)18)19(2)15(20)10-3-4-11(7-10)16(21)22/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22)/t9-,10+,11-/m0/s1
InChIKeyZZNXCQQTPZNPQD-AXFHLTTASA-N
MW311.33 g/mol
LogP2.99
Rot. Bonds4

About cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 129466151) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID129466151
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Namecis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F2NO3/c1-9(13-8-12(17)5-6-14(13)18)19(2)15(20)10-3-4-11(7-10)16(21)22/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22)/t9-,10+,11-/m0/s1
InChIKeyZZNXCQQTPZNPQD-AXFHLTTASA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124515814
cis-(1S,3R)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124678581
cis-(1R,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124778911
trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552997
N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide
CID 64562272
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
3-[(3-fluorophenyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550637
2-[2-(2,5-difluorophenyl)propyl]cyclopropane-1-carboxylic acid
CID 83936147
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119717502
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 129466151) is cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid is C[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZZNXCQQTPZNPQD-AXFHLTTASA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-9(13-8-12(17)5-6-14(13)18)19(2)15(20)10-3-4-11(7-10)16(21)22/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22)/t9-,10+,11-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 129466151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).