4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

C13H21FN2O3 — CID 122023659

IUPAC4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(F)CCN(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C13H21FN2O3/c1-13(14)6-7-16(8-13)12(19)15-10-4-2-9(3-5-10)11(17)18/h9-10H,2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyUDSZSYOJRPTPRE-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.77
Rot. Bonds2

About 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122023659) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122023659
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(F)CCN(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C13H21FN2O3/c1-13(14)6-7-16(8-13)12(19)15-10-4-2-9(3-5-10)11(17)18/h9-10H,2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyUDSZSYOJRPTPRE-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
2-[4-(Dimethylcarbamoylamino)cyclohexyl]acetic acid
CID 118034860
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
Methyl 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17858994
Methyl 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17859087
tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
CID 67405578
methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406508
methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406509
tert-butyl (1R,3R)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
CID 91243067
4-[[2-Fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 140043200
4-[[Fluoro(pyrrolidin-1-yl)methyl]-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 140127869
4-[Fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 141053623

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122023659) is 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is CC1(F)CCN(C(=O)NC2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is UDSZSYOJRPTPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-13(14)6-7-16(8-13)12(19)15-10-4-2-9(3-5-10)11(17)18/h9-10H,2-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 272.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).