methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate

C16H20BrNO3 — CID 49197372

IUPACmethyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-21-15(19)7-2-3-8-18-16(20)14-10-13(14)11-5-4-6-12(17)9-11/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,18,20)
InChIKeyUJPKQVYGEAJHAL-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.01
Rot. Bonds7

About methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate

methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate (PubChem CID 49197372) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate
PubChem CID49197372
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namemethyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-21-15(19)7-2-3-8-18-16(20)14-10-13(14)11-5-4-6-12(17)9-11/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,18,20)
InChIKeyUJPKQVYGEAJHAL-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
N-(3-aminopropyl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119408418
methyl 3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95271586
2-(3-bromophenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]cyclopropane-1-carboxamide
CID 49194889
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
methyl 3-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95245166
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854
2-(3-bromophenyl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide
CID 119448623
methyl 6-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoate
CID 86914458
2-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120650416

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate?
The IUPAC name of methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate (CID 49197372) is methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate is COC(=O)CCCCNC(=O)C1CC1c1cccc(Br)c1.
What is the InChIKey of methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate?
The InChIKey is UJPKQVYGEAJHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-21-15(19)7-2-3-8-18-16(20)14-10-13(14)11-5-4-6-12(17)9-11/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,18,20).
What are the key properties of methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate?
methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate has a molecular weight of 354.24 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate is sourced from PubChem (CID 49197372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).