(1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C18H21BrN2O3 — CID 27290331

IUPAC(1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESC/C(=N/NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O3/c1-11(12-5-7-13(19)8-6-12)20-21-14(22)18-10-9-17(4,15(23)24-18)16(18,2)3/h5-8H,9-10H2,1-4H3,(H,21,22)/b20-11-/t17-,18+/m1/s1
InChIKeyQPPGSCFFVJPZOO-HIBAIMMXSA-N
MW393.28 g/mol
LogP3.41
Rot. Bonds3

About (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 27290331) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID27290331
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name(1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESC/C(=N/NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O3/c1-11(12-5-7-13(19)8-6-12)20-21-14(22)18-10-9-17(4,15(23)24-18)16(18,2)3/h5-8H,9-10H2,1-4H3,(H,21,22)/b20-11-/t17-,18+/m1/s1
InChIKeyQPPGSCFFVJPZOO-HIBAIMMXSA-N
XLogP3.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 27290331) is (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is C/C(=N/NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)c1ccc(Br)cc1.
What is the InChIKey of (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QPPGSCFFVJPZOO-HIBAIMMXSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-11(12-5-7-13(19)8-6-12)20-21-14(22)18-10-9-17(4,15(23)24-18)16(18,2)3/h5-8H,9-10H2,1-4H3,(H,21,22)/b20-11-/t17-,18+/m1/s1.
What are the key properties of (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 393.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 27290331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).