tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate

C20H27N5O2 — CID 118499860

IUPACtert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCCC#N)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C20H27N5O2/c1-20(2,3)27-19(26)16(12-8-5-9-13-21)17(18-22-24-25-23-18)14-15-10-6-4-7-11-15/h4,6-7,10-11,16-17H,5,8-9,12,14H2,1-3H3,(H,22,23,24,25)/t16-,17-/m0/s1
InChIKeyJJNSSSIGMZWXDZ-IRXDYDNUSA-N
MW369.47 g/mol
LogP3.57
Rot. Bonds9

About tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate

tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate (PubChem CID 118499860) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate
PubChem CID118499860
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nametert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCCC#N)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C20H27N5O2/c1-20(2,3)27-19(26)16(12-8-5-9-13-21)17(18-22-24-25-23-18)14-15-10-6-4-7-11-15/h4,6-7,10-11,16-17H,5,8-9,12,14H2,1-3H3,(H,22,23,24,25)/t16-,17-/m0/s1
InChIKeyJJNSSSIGMZWXDZ-IRXDYDNUSA-N
XLogP3.57
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244
6-hydroxy-2-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123390760
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
CID 118499889
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate
CID 118500065
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate
CID 118499716
tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 172569198
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-1-(2H-tetrazol-5-yl)propyl] acetate
CID 155764886

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate?
The IUPAC name of tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate (CID 118499860) is tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate is CC(C)(C)OC(=O)[C@@H](CCCCC#N)[C@H](Cc1ccccc1)c1nn[nH]n1.
What is the InChIKey of tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate?
The InChIKey is JJNSSSIGMZWXDZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(2,3)27-19(26)16(12-8-5-9-13-21)17(18-22-24-25-23-18)14-15-10-6-4-7-11-15/h4,6-7,10-11,16-17H,5,8-9,12,14H2,1-3H3,(H,22,23,24,25)/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate?
tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate has a molecular weight of 369.47 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate is sourced from PubChem (CID 118499860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).