tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate

C15H26N2O3 — CID 14216319

IUPACtert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(O)C#N
InChIInChI=1S/C15H26N2O3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h11-13,18H,4-9H2,1-3H3,(H,17,19)/t12-,13?/m0/s1
InChIKeyFDSRQNHZJSBHQQ-UEWDXFNNSA-N
MW282.38 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate (PubChem CID 14216319) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate
PubChem CID14216319
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(O)C#N
InChIInChI=1S/C15H26N2O3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h11-13,18H,4-9H2,1-3H3,(H,17,19)/t12-,13?/m0/s1
InChIKeyFDSRQNHZJSBHQQ-UEWDXFNNSA-N
XLogP2.73
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate (CID 14216319) is tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(O)C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate?
The InChIKey is FDSRQNHZJSBHQQ-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h11-13,18H,4-9H2,1-3H3,(H,17,19)/t12-,13?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate has a molecular weight of 282.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyano-3-cyclohexyl-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 14216319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).