tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate

C14H18ClN5O3 — CID 175023333

IUPACtert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(Cl)c(-c2nn[nH]n2)c1
InChIInChI=1S/C14H18ClN5O3/c1-14(2,3)23-13(22)16-11(7-21)8-4-5-10(15)9(6-8)12-17-19-20-18-12/h4-6,11,21H,7H2,1-3H3,(H,16,22)(H,17,18,19,20)
InChIKeyUOBAZFDQMIYWDF-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate (PubChem CID 175023333) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
PubChem CID175023333
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Nametert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(Cl)c(-c2nn[nH]n2)c1
InChIInChI=1S/C14H18ClN5O3/c1-14(2,3)23-13(22)16-11(7-21)8-4-5-10(15)9(6-8)12-17-19-20-18-12/h4-6,11,21H,7H2,1-3H3,(H,16,22)(H,17,18,19,20)
InChIKeyUOBAZFDQMIYWDF-UHFFFAOYSA-N
XLogP2.08
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 135255285
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
CID 171885590
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 139305617
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate (CID 175023333) is tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1ccc(Cl)c(-c2nn[nH]n2)c1.
What is the InChIKey of tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is UOBAZFDQMIYWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-14(2,3)23-13(22)16-11(7-21)8-4-5-10(15)9(6-8)12-17-19-20-18-12/h4-6,11,21H,7H2,1-3H3,(H,16,22)(H,17,18,19,20).
What are the key properties of tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 339.78 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 175023333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).