benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate

C13H19NO4 — CID 10706031

IUPACbenzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)(O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO4/c1-13(2,17)11(8-15)14-12(16)18-9-10-6-4-3-5-7-10/h3-7,11,15,17H,8-9H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyGSSZECAGHJDVGM-NSHDSACASA-N
MW253.30 g/mol
LogP1.04
Rot. Bonds5

About benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate

benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 10706031) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate
PubChem CID10706031
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namebenzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)(O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO4/c1-13(2,17)11(8-15)14-12(16)18-9-10-6-4-3-5-7-10/h3-7,11,15,17H,8-9H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyGSSZECAGHJDVGM-NSHDSACASA-N
XLogP1.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate (CID 10706031) is benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate is CC(C)(O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate?
The InChIKey is GSSZECAGHJDVGM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,17)11(8-15)14-12(16)18-9-10-6-4-3-5-7-10/h3-7,11,15,17H,8-9H2,1-2H3,(H,14,16)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate?
benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 253.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 10706031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).