tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate

C12H19NO3 — CID 135162155

IUPACtert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(CC#N)CO1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h9-10H,4-6,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyFVMABOPXNFWTHV-AXDSSHIGSA-N
MW225.29 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate

tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate (PubChem CID 135162155) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate
PubChem CID135162155
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(CC#N)CO1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h9-10H,4-6,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyFVMABOPXNFWTHV-AXDSSHIGSA-N
XLogP2.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
CID 144713403
3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate
CID 144713275
2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride
CID 157292367
tert-butyl 5-oxooxane-2-carboxylate;ethane
CID 144712908
tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate
CID 58056608
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 141128389
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
CID 170384776

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate (CID 135162155) is tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(CC#N)CO1.
What is the InChIKey of tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate?
The InChIKey is FVMABOPXNFWTHV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h9-10H,4-6,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate?
tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate is sourced from PubChem (CID 135162155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).