methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate

C14H16BrNO3 — CID 95284135

IUPACmethyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-19-13(17)5-6-16-14(18)12-8-11(12)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyXTJGVDRTRQICON-NEPJUHHUSA-N
MW326.19 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate

methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate (PubChem CID 95284135) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
PubChem CID95284135
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-19-13(17)5-6-16-14(18)12-8-11(12)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyXTJGVDRTRQICON-NEPJUHHUSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate with MolForge

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Related Compounds

3-(3-bromophenyl)-N-ethylpropanamide
CID 44531540
N-[3-(3-bromophenyl)propyl]butanamide
CID 10589086
2-(3-Bromo-benzyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393698
methyl 3-[[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]amino]propanoate
CID 156015111
4-(3-Bromophenyl)pyrrolidin-2-one
CID 17948957
2-(4-bromophenyl)-N-(3-ethoxypropyl)acetamide
CID 2932428
N-(4-amino-4-oxobutyl)-2-(3-bromophenyl)-2-methylpropanamide
CID 53563560
methyl N-[3-[1-(3-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate
CID 71932275
3-[[2-(3-Bromophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 75383485
methyl 3-[[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]amino]propanoate
CID 156020023
(2S)-3-[[2-(3-bromophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 94334624
(2S)-N-(3-amino-3-oxopropyl)-2-[(2-bromophenyl)methyl]butanamide
CID 97096253

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate (CID 95284135) is methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate?
The InChIKey is XTJGVDRTRQICON-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-19-13(17)5-6-16-14(18)12-8-11(12)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,18)/t11-,12+/m1/s1.
What are the key properties of methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate?
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate has a molecular weight of 326.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate is sourced from PubChem (CID 95284135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).