(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

C19H24BrNO2 — CID 98142899

IUPAC(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)NCCc3ccccc3)CC[C@]1(C)C(=O)[C@H]2Br
InChIInChI=1S/C19H24BrNO2/c1-17(2)18(3)10-11-19(17,14(20)15(18)22)16(23)21-12-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,23)/t14-,18-,19-/m1/s1
InChIKeyNTRRARPDJGNCRG-NIKGAXFTSA-N
MW378.31 g/mol
LogP3.50
Rot. Bonds4

About (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98142899) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98142899
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Name(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)NCCc3ccccc3)CC[C@]1(C)C(=O)[C@H]2Br
InChIInChI=1S/C19H24BrNO2/c1-17(2)18(3)10-11-19(17,14(20)15(18)22)16(23)21-12-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,23)/t14-,18-,19-/m1/s1
InChIKeyNTRRARPDJGNCRG-NIKGAXFTSA-N
XLogP3.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 98142899) is (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)NCCc3ccccc3)CC[C@]1(C)C(=O)[C@H]2Br.
What is the InChIKey of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is NTRRARPDJGNCRG-NIKGAXFTSA-N. The full InChI is InChI=1S/C19H24BrNO2/c1-17(2)18(3)10-11-19(17,14(20)15(18)22)16(23)21-12-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,23)/t14-,18-,19-/m1/s1.
What are the key properties of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 378.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98142899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).