benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate

C12H17NO4 — CID 7022411

IUPACbenzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate
SMILESO=C(N[C@H](CO)CCO)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c14-7-6-11(8-15)13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)/t11-/m0/s1
InChIKeyUZEHYMIWBJBOPW-NSHDSACASA-N
MW239.27 g/mol
LogP0.66
Rot. Bonds6

About benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate

benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate (PubChem CID 7022411) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate
PubChem CID7022411
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebenzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate
SMILESO=C(N[C@H](CO)CCO)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c14-7-6-11(8-15)13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)/t11-/m0/s1
InChIKeyUZEHYMIWBJBOPW-NSHDSACASA-N
XLogP0.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate (CID 7022411) is benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate is O=C(N[C@H](CO)CCO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate?
The InChIKey is UZEHYMIWBJBOPW-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4/c14-7-6-11(8-15)13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate?
benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate is sourced from PubChem (CID 7022411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).