tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate

C17H22N6O3 — CID 135255289

IUPACtert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)c1nnn(CCO)n1
InChIInChI=1S/C17H22N6O3/c1-17(2,3)26-16(25)19-14(15-20-22-23(21-15)8-9-24)10-12-4-6-13(11-18)7-5-12/h4-7,14,24H,8-10H2,1-3H3,(H,19,25)/t14-/m0/s1
InChIKeyBZCWEHJSPRBQOR-AWEZNQCLSA-N
MW358.40 g/mol
LogP1.35
Rot. Bonds6

About tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate (PubChem CID 135255289) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
PubChem CID135255289
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Nametert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)c1nnn(CCO)n1
InChIInChI=1S/C17H22N6O3/c1-17(2,3)26-16(25)19-14(15-20-22-23(21-15)8-9-24)10-12-4-6-13(11-18)7-5-12/h4-7,14,24H,8-10H2,1-3H3,(H,19,25)/t14-/m0/s1
InChIKeyBZCWEHJSPRBQOR-AWEZNQCLSA-N
XLogP1.35
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]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-[2-(2-hydroxyethyl)tetrazol-5-yl]-2-(4-methoxyphenyl)ethyl]carbamate
CID 175114027
1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea
CID 135239009
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
[(1S)-2-(4-chlorophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamic acid
CID 135239060
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate
CID 135255185
tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
CID 129196903
tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
CID 145209201
tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 135255285
benzyl 2-[5-[(1S,2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]tetrazol-2-yl]acetate
CID 15516252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate (CID 135255289) is tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)c1nnn(CCO)n1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate?
The InChIKey is BZCWEHJSPRBQOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-17(2,3)26-16(25)19-14(15-20-22-23(21-15)8-9-24)10-12-4-6-13(11-18)7-5-12/h4-7,14,24H,8-10H2,1-3H3,(H,19,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate has a molecular weight of 358.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 135255289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).