tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate

C12H20N2O4 — CID 10515230

IUPACtert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
SMILESC=C[C@@H](O)[C@@H](O)[C@H](CC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-5-9(15)10(16)8(6-7-13)14-11(17)18-12(2,3)4/h5,8-10,15-16H,1,6H2,2-4H3,(H,14,17)/t8-,9+,10-/m0/s1
InChIKeyOGFWAKXWJWNWNR-AEJSXWLSSA-N
MW256.30 g/mol
LogP0.70
Rot. Bonds5

About tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate (PubChem CID 10515230) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
PubChem CID10515230
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
SMILESC=C[C@@H](O)[C@@H](O)[C@H](CC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-5-9(15)10(16)8(6-7-13)14-11(17)18-12(2,3)4/h5,8-10,15-16H,1,6H2,2-4H3,(H,14,17)/t8-,9+,10-/m0/s1
InChIKeyOGFWAKXWJWNWNR-AEJSXWLSSA-N
XLogP0.70
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
tert-butyl N-(4-hydroxy-2,2-dimethylhex-5-en-3-yl)carbamate
CID 85138928
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 11322160
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate
CID 10999683
tert-butyl N-(2-hydroxyhex-5-yn-3-yl)carbamate
CID 75091028
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate (CID 10515230) is tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate is C=C[C@@H](O)[C@@H](O)[C@H](CC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate?
The InChIKey is OGFWAKXWJWNWNR-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-9(15)10(16)8(6-7-13)14-11(17)18-12(2,3)4/h5,8-10,15-16H,1,6H2,2-4H3,(H,14,17)/t8-,9+,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate has a molecular weight of 256.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate is sourced from PubChem (CID 10515230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).