3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C21H27NO3 — CID 123511864

IUPAC3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1ccc(NC(=O)C2C(C(O)OC(C)C)C3C=CC2C32CC2)cc1
InChIInChI=1S/C21H27NO3/c1-12(2)25-20(24)18-16-9-8-15(21(16)10-11-21)17(18)19(23)22-14-6-4-13(3)5-7-14/h4-9,12,15-18,20,24H,10-11H2,1-3H3,(H,22,23)
InChIKeyLHLOLZKERVSSBQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.51
Rot. Bonds5

About 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 123511864) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID123511864
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1ccc(NC(=O)C2C(C(O)OC(C)C)C3C=CC2C32CC2)cc1
InChIInChI=1S/C21H27NO3/c1-12(2)25-20(24)18-16-9-8-15(21(16)10-11-21)17(18)19(23)22-14-6-4-13(3)5-7-14/h4-9,12,15-18,20,24H,10-11H2,1-3H3,(H,22,23)
InChIKeyLHLOLZKERVSSBQ-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 56595741
(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 51018821
(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 11903977
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(3-methoxypropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495743
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7500029
(1R,2S,4R,5R)-N-(4-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98126766
2-[(1-ethylcyclopropyl)methylamino]-N-(4-methylphenyl)propanamide
CID 103734805
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 123511864) is 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1ccc(NC(=O)C2C(C(O)OC(C)C)C3C=CC2C32CC2)cc1.
What is the InChIKey of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is LHLOLZKERVSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-12(2)25-20(24)18-16-9-8-15(21(16)10-11-21)17(18)19(23)22-14-6-4-13(3)5-7-14/h4-9,12,15-18,20,24H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 123511864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).