tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate

C14H18N4O3 — CID 3812742

IUPACtert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)n1nnc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-9(15-13(20)21-14(2,3)4)12(19)18-11-8-6-5-7-10(11)16-17-18/h5-9H,1-4H3,(H,15,20)
InChIKeyNOGPAJUWHWZNGH-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 3812742) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID3812742
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)n1nnc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-9(15-13(20)21-14(2,3)4)12(19)18-11-8-6-5-7-10(11)16-17-18/h5-9H,1-4H3,(H,15,20)
InChIKeyNOGPAJUWHWZNGH-UHFFFAOYSA-N
XLogP1.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 118797058
tert-butyl N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 98041920
sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
CID 23678679
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
CID 159300973
tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate
CID 11258835
N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 71482324
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 74318420
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate (CID 3812742) is tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)n1nnc2ccccc21.
What is the InChIKey of tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NOGPAJUWHWZNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(15-13(20)21-14(2,3)4)12(19)18-11-8-6-5-7-10(11)16-17-18/h5-9H,1-4H3,(H,15,20).
What are the key properties of tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 290.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 3812742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).