(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C15H24BrNO3 — CID 98152140

IUPAC(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOCCCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@H]1Br)C2(C)C
InChIInChI=1S/C15H24BrNO3/c1-13(2)14(3)6-7-15(13,10(16)11(14)18)12(19)17-8-5-9-20-4/h10H,5-9H2,1-4H3,(H,17,19)/t10-,14-,15-/m1/s1
InChIKeyMZPJXEDZMIUQEJ-VCTAVGKDSA-N
MW346.27 g/mol
LogP2.30
Rot. Bonds5

About (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98152140) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98152140
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOCCCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@H]1Br)C2(C)C
InChIInChI=1S/C15H24BrNO3/c1-13(2)14(3)6-7-15(13,10(16)11(14)18)12(19)17-8-5-9-20-4/h10H,5-9H2,1-4H3,(H,17,19)/t10-,14-,15-/m1/s1
InChIKeyMZPJXEDZMIUQEJ-VCTAVGKDSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 98152140) is (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is COCCCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@H]1Br)C2(C)C.
What is the InChIKey of (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MZPJXEDZMIUQEJ-VCTAVGKDSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-13(2)14(3)6-7-15(13,10(16)11(14)18)12(19)17-8-5-9-20-4/h10H,5-9H2,1-4H3,(H,17,19)/t10-,14-,15-/m1/s1.
What are the key properties of (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 346.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98152140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).