1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid

C14H16BrNO3 — CID 115449320

IUPAC1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H16BrNO3/c15-11-3-1-2-10(8-11)4-5-12(17)16-9-14(6-7-14)13(18)19/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyLGUFAWWCMOSMSP-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.36
Rot. Bonds6

About 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449320) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449320
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H16BrNO3/c15-11-3-1-2-10(8-11)4-5-12(17)16-9-14(6-7-14)13(18)19/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyLGUFAWWCMOSMSP-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-(3-bromophenyl)propanamide
CID 115271382
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450040
3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111597105
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115449320) is 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LGUFAWWCMOSMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-11-3-1-2-10(8-11)4-5-12(17)16-9-14(6-7-14)13(18)19/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).