benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid

C13H17NO4 — CID 70664248

IUPACbenzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C13H17NO4/c15-12-9-18-7-6-11(12)14(13(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyOJSYWGSZUUZDGB-VXGBXAGGSA-N
MW251.28 g/mol
LogP1.32
Rot. Bonds3

About benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid

benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid (PubChem CID 70664248) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid
PubChem CID70664248
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C13H17NO4/c15-12-9-18-7-6-11(12)14(13(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyOJSYWGSZUUZDGB-VXGBXAGGSA-N
XLogP1.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid?
The IUPAC name of benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid (CID 70664248) is benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid.
What is the SMILES notation for benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid?
The canonical SMILES for benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@@H]1CCOC[C@H]1O.
What is the InChIKey of benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid?
The InChIKey is OJSYWGSZUUZDGB-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12-9-18-7-6-11(12)14(13(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid?
benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid has a molecular weight of 251.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid is sourced from PubChem (CID 70664248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).