tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate

C16H28N2O3 — CID 10968477

IUPACtert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC#N
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-13(14(19)9-10-17)11-12-7-5-4-6-8-12/h12-14,19H,4-9,11H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyBGASBUPELZHDSQ-KBPBESRZSA-N
MW296.41 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate (PubChem CID 10968477) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
PubChem CID10968477
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC#N
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-13(14(19)9-10-17)11-12-7-5-4-6-8-12/h12-14,19H,4-9,11H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyBGASBUPELZHDSQ-KBPBESRZSA-N
XLogP3.12
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate (CID 10968477) is tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC#N.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
The InChIKey is BGASBUPELZHDSQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-13(14(19)9-10-17)11-12-7-5-4-6-8-12/h12-14,19H,4-9,11H2,1-3H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate has a molecular weight of 296.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-cyano-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 10968477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).