(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide

C17H22N2O2 — CID 98145922

IUPAC(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3ccccc3)CC[C@]1(C)/C(=N\O)C2
InChIInChI=1S/C17H22N2O2/c1-15(2)16(3)9-10-17(15,11-13(16)19-21)14(20)18-12-7-5-4-6-8-12/h4-8,21H,9-11H2,1-3H3,(H,18,20)/b19-13-/t16-,17-/m1/s1
InChIKeyGMDDGXQMEVEING-JJLAUHSJSA-N
MW286.38 g/mol
LogP3.67
Rot. Bonds2

About (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide

(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98145922) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98145922
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3ccccc3)CC[C@]1(C)/C(=N\O)C2
InChIInChI=1S/C17H22N2O2/c1-15(2)16(3)9-10-17(15,11-13(16)19-21)14(20)18-12-7-5-4-6-8-12/h4-8,21H,9-11H2,1-3H3,(H,18,20)/b19-13-/t16-,17-/m1/s1
InChIKeyGMDDGXQMEVEING-JJLAUHSJSA-N
XLogP3.67
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,3Z,4R)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 50930153
[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714768
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714794
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 23428451
(3E)-N-(furan-2-ylmethyl)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 18830181
(3E)-N,N-dibenzyl-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 18830162
N-ethyl-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 4713599
sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 23664089
[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198313
[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198201
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198126
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide (CID 98145922) is (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)Nc3ccccc3)CC[C@]1(C)/C(=N\O)C2.
What is the InChIKey of (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GMDDGXQMEVEING-JJLAUHSJSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-15(2)16(3)9-10-17(15,11-13(16)19-21)14(20)18-12-7-5-4-6-8-12/h4-8,21H,9-11H2,1-3H3,(H,18,20)/b19-13-/t16-,17-/m1/s1.
What are the key properties of (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98145922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).