cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid

C12H12ClFN2O3 — CID 106320904

IUPACcis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H12ClFN2O3/c13-10-9(4-7(14)5-15-10)11(17)16-8-2-1-6(3-8)12(18)19/h4-6,8H,1-3H2,(H,16,17)(H,18,19)/t6-,8+/m1/s1
InChIKeyDSRBXFHRSWNGDC-SVRRBLITSA-N
MW286.69 g/mol
LogP1.86
Rot. Bonds3

About cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106320904) has the molecular formula C12H12ClFN2O3 and a molecular weight of 286.69 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID106320904
Molecular FormulaC12H12ClFN2O3
Molecular Weight286.69 g/mol
Exact Mass286.05
IUPAC Namecis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H12ClFN2O3/c13-10-9(4-7(14)5-15-10)11(17)16-8-2-1-6(3-8)12(18)19/h4-6,8H,1-3H2,(H,16,17)(H,18,19)/t6-,8+/m1/s1
InChIKeyDSRBXFHRSWNGDC-SVRRBLITSA-N
XLogP1.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(5-fluoropyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320712
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
3-[(3-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 81267596
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
cis-(1R,3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120679011
tert-butyl carbamate;2-chloro-N-cyclohexyl-5-fluoropyridine-3-carboxamide
CID 174473479
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
2-chloro-5-fluoro-N-methylpyridine-3-carboxamide
CID 103893144
3-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66031335
cis-(1R,3S)-3-[(2-fluoro-4-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114173210
cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675398
cis-(1R,3S)-3-[(4-methylpyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677737

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 106320904) is cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc(F)cnc1Cl.
What is the InChIKey of cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is DSRBXFHRSWNGDC-SVRRBLITSA-N. The full InChI is InChI=1S/C12H12ClFN2O3/c13-10-9(4-7(14)5-15-10)11(17)16-8-2-1-6(3-8)12(18)19/h4-6,8H,1-3H2,(H,16,17)(H,18,19)/t6-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 286.69 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).