methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate

C17H20BrNO3 — CID 47087641

IUPACmethyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CC2c2cccc(Br)c2)CC1
InChIInChI=1S/C17H20BrNO3/c1-22-17(21)11-5-7-19(8-6-11)16(20)15-10-14(15)12-3-2-4-13(18)9-12/h2-4,9,11,14-15H,5-8,10H2,1H3
InChIKeyRLXFPWBVEKNUCA-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.96
Rot. Bonds3

About methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate

methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate (PubChem CID 47087641) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
PubChem CID47087641
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Namemethyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CC2c2cccc(Br)c2)CC1
InChIInChI=1S/C17H20BrNO3/c1-22-17(21)11-5-7-19(8-6-11)16(20)15-10-14(15)12-3-2-4-13(18)9-12/h2-4,9,11,14-15H,5-8,10H2,1H3
InChIKeyRLXFPWBVEKNUCA-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076
[(1R,2R)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124779684
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418098
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 165395770
methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
CID 112531676
2-azaspiro[3.5]nonan-2-yl-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 97347624
1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702063
1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702078

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate (CID 47087641) is methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CC2c2cccc(Br)c2)CC1.
What is the InChIKey of methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate?
The InChIKey is RLXFPWBVEKNUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-22-17(21)11-5-7-19(8-6-11)16(20)15-10-14(15)12-3-2-4-13(18)9-12/h2-4,9,11,14-15H,5-8,10H2,1H3.
What are the key properties of methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate?
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 47087641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).