(1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide

C14H16BrNO — CID 98514180

IUPAC(1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
SMILESO=C(Nc1ccccc1)[C@@]12CC[C@H](C[C@@H]1Br)C2
InChIInChI=1S/C14H16BrNO/c15-12-8-10-6-7-14(12,9-10)13(17)16-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,16,17)/t10-,12+,14-/m1/s1
InChIKeyUHKKOCUTBATJDQ-SCDSUCTJSA-N
MW294.19 g/mol
LogP3.58
Rot. Bonds2

About (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide

(1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98514180) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98514180
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
SMILESO=C(Nc1ccccc1)[C@@]12CC[C@H](C[C@@H]1Br)C2
InChIInChI=1S/C14H16BrNO/c15-12-8-10-6-7-14(12,9-10)13(17)16-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,16,17)/t10-,12+,14-/m1/s1
InChIKeyUHKKOCUTBATJDQ-SCDSUCTJSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 170914538
1-chloro-N-phenylcyclopropane-1-carboxamide
CID 130016520
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CID 75467843
1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 54306644
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
4-hydroxy-8-oxo-N-phenylbicyclo[3.2.1]octane-1-carboxamide
CID 134859568
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
ethane;N-phenylcarbamoyl chloride
CID 91362970
1-(1-adamantyl)-3-phenyl-1-sulfanylurea
CID 87515059
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
6,7-dimethyl-N-phenyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 3151888
1-N-methyl-1-N'-phenylcyclopentane-1,1-dicarboxamide
CID 164543902

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide (CID 98514180) is (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide is O=C(Nc1ccccc1)[C@@]12CC[C@H](C[C@@H]1Br)C2.
What is the InChIKey of (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is UHKKOCUTBATJDQ-SCDSUCTJSA-N. The full InChI is InChI=1S/C14H16BrNO/c15-12-8-10-6-7-14(12,9-10)13(17)16-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,16,17)/t10-,12+,14-/m1/s1.
What are the key properties of (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
(1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 294.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-bromo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98514180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).