(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide

C17H22N2O2 — CID 95617394

IUPAC(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
SMILESCC(C)(C)c1ccc([C@@H](C#N)NC(=O)[C@@H]2CCOC2)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)14-6-4-12(5-7-14)15(10-18)19-16(20)13-8-9-21-11-13/h4-7,13,15H,8-9,11H2,1-3H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyRDFCJRXTRJPNTK-UKRRQHHQSA-N
MW286.38 g/mol
LogP2.70
Rot. Bonds3

About (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide

(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide (PubChem CID 95617394) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
PubChem CID95617394
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
SMILESCC(C)(C)c1ccc([C@@H](C#N)NC(=O)[C@@H]2CCOC2)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)14-6-4-12(5-7-14)15(10-18)19-16(20)13-8-9-21-11-13/h4-7,13,15H,8-9,11H2,1-3H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyRDFCJRXTRJPNTK-UKRRQHHQSA-N
XLogP2.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
CID 136524459
N-(4-tert-butylphenyl)oxolane-3-carboxamide
CID 47443367
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
N-[cyano-[4-(dimethylamino)phenyl]methyl]cyclopropanecarboxamide
CID 82117900
(3R)-N-[bis(4-methoxyphenyl)methyl]oxolane-3-carboxamide
CID 95275632
(3R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 96529069
N-[1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 71862058
N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
CID 56803706
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788
N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-2-ethoxyacetamide
CID 95172021

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide (CID 95617394) is (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide is CC(C)(C)c1ccc([C@@H](C#N)NC(=O)[C@@H]2CCOC2)cc1.
What is the InChIKey of (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide?
The InChIKey is RDFCJRXTRJPNTK-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)14-6-4-12(5-7-14)15(10-18)19-16(20)13-8-9-21-11-13/h4-7,13,15H,8-9,11H2,1-3H3,(H,19,20)/t13-,15-/m1/s1.
What are the key properties of (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide?
(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide is sourced from PubChem (CID 95617394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).