tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate

C12H23N5O2 — CID 129050668

IUPACtert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)OC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C12H23N5O2/c1-11(2,3)7-8(9-14-16-17-15-9)13-10(18)19-12(4,5)6/h8H,7H2,1-6H3,(H,13,18)(H,14,15,16,17)/t8-/m0/s1
InChIKeyQEZHTDOQEKVOBF-QMMMGPOBSA-N
MW269.35 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate

tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate (PubChem CID 129050668) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate
PubChem CID129050668
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Nametert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)OC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C12H23N5O2/c1-11(2,3)7-8(9-14-16-17-15-9)13-10(18)19-12(4,5)6/h8H,7H2,1-6H3,(H,13,18)(H,14,15,16,17)/t8-/m0/s1
InChIKeyQEZHTDOQEKVOBF-QMMMGPOBSA-N
XLogP2.20
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(2H-1,2,3,4-tetrazol-5-yl)ethyl]carbamate
CID 61852618
tert-butyl N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamate
CID 15337078
tert-butyl N-[4-methyl-2-(2H-tetrazol-5-ylmethyl)pentyl]carbamate
CID 53893543
tert-butyl [(1S,2R)-2-(2H-tetrazole-5-yl)cyclopentyl]carbamate
CID 59453988
tert-Butyl [3-(1H-tetrazol-5-yl)propyl]carbamate
CID 70508944
[2-cyano-1-(1H-tetrazol-5-yl)ethyl]carbamic acid tert-butyl ester
CID 90032118
tert-butyl N-[1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate
CID 90063830
(S)-[1-(1H-tetrazol-5-yl)-but-3-ynyl]-carbamic acid tert-butyl ester
CID 118162741
tert-butyl N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate
CID 129050666
tert-butyl N-[4-(2H-tetrazol-5-yl)butyl]carbamate
CID 129987149
tert-butyl N-[4-(2H-tetrazol-5-yl)cyclohexyl]carbamate
CID 146435492
tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate
CID 170073813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate (CID 129050668) is tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate is CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate?
The InChIKey is QEZHTDOQEKVOBF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-11(2,3)7-8(9-14-16-17-15-9)13-10(18)19-12(4,5)6/h8H,7H2,1-6H3,(H,13,18)(H,14,15,16,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate?
tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate has a molecular weight of 269.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butyl]carbamate is sourced from PubChem (CID 129050668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).