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

C14H18ClN5O2 — CID 135255285

IUPACtert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)c1nn[nH]n1
InChIInChI=1S/C14H18ClN5O2/c1-14(2,3)22-13(21)16-11(12-17-19-20-18-12)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,21)(H,17,18,19,20)/t11-/m0/s1
InChIKeyBQLPMQNLLSXLEN-NSHDSACASA-N
MW323.78 g/mol
LogP2.66
Rot. Bonds4

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

tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate (PubChem CID 135255285) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
PubChem CID135255285
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Nametert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)c1nn[nH]n1
InChIInChI=1S/C14H18ClN5O2/c1-14(2,3)22-13(21)16-11(12-17-19-20-18-12)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,21)(H,17,18,19,20)/t11-/m0/s1
InChIKeyBQLPMQNLLSXLEN-NSHDSACASA-N
XLogP2.66
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
CID 175124964
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
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tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
CID 51554705
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
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
2-(4-chlorophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
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2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
CID 175023333
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[(3-oxoazetidin-1-yl)amino]propan-2-yl]carbamate
CID 67345314
CID 10875795
CID 10875795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate (CID 135255285) is tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The InChIKey is BQLPMQNLLSXLEN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClN5O2/c1-14(2,3)22-13(21)16-11(12-17-19-20-18-12)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,21)(H,17,18,19,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate has a molecular weight of 323.78 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 135255285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).