2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid

C14H16BrNO3 — CID 62626913

IUPAC2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H16BrNO3/c1-9(12(17)18)16(2)13(19)14(7-8-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyIUSKEAJBWDLYRH-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.41
Rot. Bonds4

About 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid

2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid (PubChem CID 62626913) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
PubChem CID62626913
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H16BrNO3/c1-9(12(17)18)16(2)13(19)14(7-8-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyIUSKEAJBWDLYRH-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
1-(4-bromophenyl)-N-cycloheptyl-N-methylcyclopropane-1-carboxamide
CID 55521341
2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
CID 116680869
(2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]propanoic acid
CID 119243849
2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209516
1-(4-bromophenyl)cyclopropane-1-carbonyl chloride
CID 86811283
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 55521659
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 43467746
(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]-3-hydroxypropanoic acid
CID 151666218
2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one
CID 174587521
2-methyl-3-[methyl-(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 55008067
1-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 55521666

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid (CID 62626913) is 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The InChIKey is IUSKEAJBWDLYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(12(17)18)16(2)13(19)14(7-8-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 62626913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).