1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide

C16H18BrNO2 — CID 111661628

IUPAC1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C16H18BrNO2/c17-13-3-1-2-12(9-13)16(6-7-16)15(20)18-14-5-4-11(8-14)10-19/h1-5,9,11,14,19H,6-8,10H2,(H,18,20)/t11-,14+/m0/s1
InChIKeyODLUMGUGNITYDF-SMDDNHRTSA-N
MW336.23 g/mol
LogP2.53
Rot. Bonds4

About 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide

1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide (PubChem CID 111661628) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
PubChem CID111661628
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C16H18BrNO2/c17-13-3-1-2-12(9-13)16(6-7-16)15(20)18-14-5-4-11(8-14)10-19/h1-5,9,11,14,19H,6-8,10H2,(H,18,20)/t11-,14+/m0/s1
InChIKeyODLUMGUGNITYDF-SMDDNHRTSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675228
N-(4-aminocyclohexyl)-1-(3-bromophenyl)cyclopentane-1-carboxamide
CID 119475744
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329
4-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]-N-cyclopropylbenzamide
CID 55556786
1-(3-bromophenyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 134062174
1-(3-bromophenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 78855924
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromophenyl)cyclohexane-1-carboxamide
CID 119457804
1-(3-bromophenyl)-N-(1-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 110887443
1-(3-bromophenyl)-N-(3-methylpiperidin-4-yl)cyclopropane-1-carboxamide
CID 120555475
1-(3-bromophenyl)cyclohexane-1-carbohydrazide
CID 116844534
5-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]furan-2-carboxamide
CID 111661261
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]cyclopropane-1-carboxamide
CID 134034350

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide (CID 111661628) is 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)C1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide?
The InChIKey is ODLUMGUGNITYDF-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-13-3-1-2-12(9-13)16(6-7-16)15(20)18-14-5-4-11(8-14)10-19/h1-5,9,11,14,19H,6-8,10H2,(H,18,20)/t11-,14+/m0/s1.
What are the key properties of 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide?
1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 111661628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).