3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid

C15H19ClN2O3 — CID 122017314

IUPAC3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O3/c16-12-3-1-2-11(8-12)9-15(5-6-15)10-18-14(21)17-7-4-13(19)20/h1-3,8H,4-7,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyJMWCGIRCXNEJIS-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.44
Rot. Bonds7

About 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid

3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid (PubChem CID 122017314) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid
PubChem CID122017314
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O3/c16-12-3-1-2-11(8-12)9-15(5-6-15)10-18-14(21)17-7-4-13(19)20/h1-3,8H,4-7,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyJMWCGIRCXNEJIS-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3-chlorophenyl)methyl]cyclopropyl]-N-methylmethanamine
CID 66024867
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
1-[1-[(3-chlorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 62726411
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618958
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 113214484
3-(3-chlorophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 110631434
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023166
1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108896104
[1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65391761

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid (CID 122017314) is 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCC1(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid?
The InChIKey is JMWCGIRCXNEJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-12-3-1-2-11(8-12)9-15(5-6-15)10-18-14(21)17-7-4-13(19)20/h1-3,8H,4-7,9-10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid?
3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122017314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).