benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate

C17H16N4O3 — CID 12990545

IUPACbenzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)n1nnc2ccccc21
InChIInChI=1S/C17H16N4O3/c1-12(18-17(23)24-11-13-7-3-2-4-8-13)16(22)21-15-10-6-5-9-14(15)19-20-21/h2-10,12H,11H2,1H3,(H,18,23)/t12-/m0/s1
InChIKeyLREHLGSLFLKDDH-LBPRGKRZSA-N
MW324.34 g/mol
LogP2.39
Rot. Bonds4

About benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 12990545) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID12990545
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namebenzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)n1nnc2ccccc21
InChIInChI=1S/C17H16N4O3/c1-12(18-17(23)24-11-13-7-3-2-4-8-13)16(22)21-15-10-6-5-9-14(15)19-20-21/h2-10,12H,11H2,1H3,(H,18,23)/t12-/m0/s1
InChIKeyLREHLGSLFLKDDH-LBPRGKRZSA-N
XLogP2.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate (CID 12990545) is benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)n1nnc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is LREHLGSLFLKDDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-12(18-17(23)24-11-13-7-3-2-4-8-13)16(22)21-15-10-6-5-9-14(15)19-20-21/h2-10,12H,11H2,1H3,(H,18,23)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 12990545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).