3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid

C15H19ClN2O3 — CID 122018940

IUPAC3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1(Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C15H19ClN2O3/c16-12-4-2-11(3-5-12)10-15(7-1-8-15)18-14(21)17-9-6-13(19)20/h2-5H,1,6-10H2,(H,19,20)(H2,17,18,21)
InChIKeyHXOROEQWZBSTGP-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.58
Rot. Bonds6

About 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid

3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid (PubChem CID 122018940) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid
PubChem CID122018940
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1(Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C15H19ClN2O3/c16-12-4-2-11(3-5-12)10-15(7-1-8-15)18-14(21)17-9-6-13(19)20/h2-5H,1,6-10H2,(H,19,20)(H2,17,18,21)
InChIKeyHXOROEQWZBSTGP-UHFFFAOYSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[1-[(4-chlorophenyl)methyl]cyclobutyl]-1-methylurea
CID 166317860
3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
CID 122018821
2-[1-[(4-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79845388
3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid
CID 122017314
2-[1-[(4-chlorophenyl)carbamoylamino]cyclohexyl]acetic acid
CID 64672747
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclobutane-1-carboxamide
CID 81172071
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
CID 113311558
3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 122018265
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(4-chlorophenyl)cyclobutyl]propanamide
CID 56581609
(1-benzylcyclopentyl)urea
CID 86790395
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
1-(1-benzylcyclopentyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 75521844

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid (CID 122018940) is 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC1(Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid?
The InChIKey is HXOROEQWZBSTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-12-4-2-11(3-5-12)10-15(7-1-8-15)18-14(21)17-9-6-13(19)20/h2-5H,1,6-10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid?
3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122018940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).