3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid

C10H16F2N2O3 — CID 122012735

IUPAC3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCC(F)(F)C1
InChIInChI=1S/C10H16F2N2O3/c11-10(12)3-1-7(5-10)6-14-9(17)13-4-2-8(15)16/h7H,1-6H2,(H,15,16)(H2,13,14,17)
InChIKeyHACOPWLZXQNHPF-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.20
Rot. Bonds5

About 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid

3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid (PubChem CID 122012735) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
PubChem CID122012735
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCC(F)(F)C1
InChIInChI=1S/C10H16F2N2O3/c11-10(12)3-1-7(5-10)6-14-9(17)13-4-2-8(15)16/h7H,1-6H2,(H,15,16)(H2,13,14,17)
InChIKeyHACOPWLZXQNHPF-UHFFFAOYSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3,3-Trifluoropropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64815987
2-(2,2,2-Trifluoroethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64817278
2-[[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65223377
2-[(3,3,3-Trifluoropropylcarbamoylamino)methyl]pentanoic acid
CID 65226358
2-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 65530211
2-[[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pentanoic acid
CID 65538706
2-Methyl-3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 65539107
2-[Cyclopentylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266260
2-(2-Cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801035
2-(Cyclopentylmethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801880
4-Methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 80109812
4-Methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]pentanoic acid
CID 80110826

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid (CID 122012735) is 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCC1CCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid?
The InChIKey is HACOPWLZXQNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c11-10(12)3-1-7(5-10)6-14-9(17)13-4-2-8(15)16/h7H,1-6H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid?
3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid has a molecular weight of 250.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122012735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).