benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate

C12H17NO4 — CID 15475703

IUPACbenzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c1-9(15)11(7-14)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H,13,16)/t9-,11-/m1/s1
InChIKeyKHJJQBXHWBLXPU-MWLCHTKSSA-N
MW239.27 g/mol
LogP0.65
Rot. Bonds5

About benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate

benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate (PubChem CID 15475703) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
PubChem CID15475703
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebenzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c1-9(15)11(7-14)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H,13,16)/t9-,11-/m1/s1
InChIKeyKHJJQBXHWBLXPU-MWLCHTKSSA-N
XLogP0.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate (CID 15475703) is benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate is C[C@@H](O)[C@@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
The InChIKey is KHJJQBXHWBLXPU-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(15)11(7-14)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H,13,16)/t9-,11-/m1/s1.
What are the key properties of benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate is sourced from PubChem (CID 15475703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).