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

C12H20F2N2O3 — CID 122015022

IUPAC3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2O3/c13-12(14)5-2-1-3-9(7-12)8-16-11(19)15-6-4-10(17)18/h9H,1-8H2,(H,17,18)(H2,15,16,19)
InChIKeyRPPGJVZXOAXJGR-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.98
Rot. Bonds5

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

3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid (PubChem CID 122015022) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid
PubChem CID122015022
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2O3/c13-12(14)5-2-1-3-9(7-12)8-16-11(19)15-6-4-10(17)18/h9H,1-8H2,(H,17,18)(H2,15,16,19)
InChIKeyRPPGJVZXOAXJGR-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
CID 122012735
4-(cycloheptylmethylcarbamoylamino)butanoic acid
CID 122016431
3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
CID 122018096
3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
CID 117234624
5-(cyclopentylmethylcarbamoylamino)-5-oxopentanoic acid
CID 43371300
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
N-[(3,3-difluorocyclopentyl)methyl]propanamide
CID 131084528
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid (CID 122015022) is 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCC1CCCCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid?
The InChIKey is RPPGJVZXOAXJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c13-12(14)5-2-1-3-9(7-12)8-16-11(19)15-6-4-10(17)18/h9H,1-8H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid?
3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid has a molecular weight of 278.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122015022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).