methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate

C17H22N2O3 — CID 57408175

IUPACmethyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate
SMILESCCCCN1CO[C@H](c2ccc(C(=O)OC)cc2)[C@H](C#N)C1
InChIInChI=1S/C17H22N2O3/c1-3-4-9-19-11-15(10-18)16(22-12-19)13-5-7-14(8-6-13)17(20)21-2/h5-8,15-16H,3-4,9,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyNUIBRXLTQKVCEC-HZPDHXFCSA-N
MW302.37 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate

methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate (PubChem CID 57408175) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate
PubChem CID57408175
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate
SMILESCCCCN1CO[C@H](c2ccc(C(=O)OC)cc2)[C@H](C#N)C1
InChIInChI=1S/C17H22N2O3/c1-3-4-9-19-11-15(10-18)16(22-12-19)13-5-7-14(8-6-13)17(20)21-2/h5-8,15-16H,3-4,9,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyNUIBRXLTQKVCEC-HZPDHXFCSA-N
XLogP2.74
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate with MolForge

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Related Compounds

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methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
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CID 102467612
(1-butylpiperidin-3-yl)methyl 4-aminobenzoate
CID 24842710
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
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methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate
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methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
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CID 4916760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate?
The IUPAC name of methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate (CID 57408175) is methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate?
The canonical SMILES for methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate is CCCCN1CO[C@H](c2ccc(C(=O)OC)cc2)[C@H](C#N)C1.
What is the InChIKey of methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate?
The InChIKey is NUIBRXLTQKVCEC-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-4-9-19-11-15(10-18)16(22-12-19)13-5-7-14(8-6-13)17(20)21-2/h5-8,15-16H,3-4,9,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate?
methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate has a molecular weight of 302.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate is sourced from PubChem (CID 57408175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).