methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate

C13H21N3O3 — CID 130436545

IUPACmethyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate
SMILESCCC(C)C(=O)[C@H](Cc1nccn1C)NC(=O)OC
InChIInChI=1S/C13H21N3O3/c1-5-9(2)12(17)10(15-13(18)19-4)8-11-14-6-7-16(11)3/h6-7,9-10H,5,8H2,1-4H3,(H,15,18)/t9?,10-/m0/s1
InChIKeyRVGFHGJXDMNXPC-AXDSSHIGSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds6

About methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate

methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate (PubChem CID 130436545) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate
PubChem CID130436545
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate
SMILESCCC(C)C(=O)[C@H](Cc1nccn1C)NC(=O)OC
InChIInChI=1S/C13H21N3O3/c1-5-9(2)12(17)10(15-13(18)19-4)8-11-14-6-7-16(11)3/h6-7,9-10H,5,8H2,1-4H3,(H,15,18)/t9?,10-/m0/s1
InChIKeyRVGFHGJXDMNXPC-AXDSSHIGSA-N
XLogP1.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate (CID 130436545) is methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate is CCC(C)C(=O)[C@H](Cc1nccn1C)NC(=O)OC.
What is the InChIKey of methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate?
The InChIKey is RVGFHGJXDMNXPC-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-9(2)12(17)10(15-13(18)19-4)8-11-14-6-7-16(11)3/h6-7,9-10H,5,8H2,1-4H3,(H,15,18)/t9?,10-/m0/s1.
What are the key properties of methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate?
methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate has a molecular weight of 267.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate is sourced from PubChem (CID 130436545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).