tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate

C17H23N3O5 — CID 10760223

IUPACtert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1cc2[nH]c(=O)n(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C17H23N3O5/c1-9-6-11-13(7-10(9)2)20(15(23)18-11)14(22)12(8-21)19-16(24)25-17(3,4)5/h6-7,12,21H,8H2,1-5H3,(H,18,23)(H,19,24)/t12-/m0/s1
InChIKeyHVBZVSBJADDEFX-LBPRGKRZSA-N
MW349.39 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 10760223) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID10760223
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1cc2[nH]c(=O)n(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C17H23N3O5/c1-9-6-11-13(7-10(9)2)20(15(23)18-11)14(22)12(8-21)19-16(24)25-17(3,4)5/h6-7,12,21H,8H2,1-5H3,(H,18,23)(H,19,24)/t12-/m0/s1
InChIKeyHVBZVSBJADDEFX-LBPRGKRZSA-N
XLogP1.47
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 10760223) is tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1cc2[nH]c(=O)n(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)c2cc1C.
What is the InChIKey of tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is HVBZVSBJADDEFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-9-6-11-13(7-10(9)2)20(15(23)18-11)14(22)12(8-21)19-16(24)25-17(3,4)5/h6-7,12,21H,8H2,1-5H3,(H,18,23)(H,19,24)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10760223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).