(2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate

C11H13NO5 — CID 141025057

IUPAC(2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate
SMILESNC(=O)OC(O)(C=O)C(CO)c1ccccc1
InChIInChI=1S/C11H13NO5/c12-10(15)17-11(16,7-14)9(6-13)8-4-2-1-3-5-8/h1-5,7,9,13,16H,6H2,(H2,12,15)
InChIKeySZXGJOQVABBVEE-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.25
Rot. Bonds5

About (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate

(2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate (PubChem CID 141025057) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate.

Molecular Properties

Compound Name(2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate
PubChem CID141025057
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate
SMILESNC(=O)OC(O)(C=O)C(CO)c1ccccc1
InChIInChI=1S/C11H13NO5/c12-10(15)17-11(16,7-14)9(6-13)8-4-2-1-3-5-8/h1-5,7,9,13,16H,6H2,(H2,12,15)
InChIKeySZXGJOQVABBVEE-UHFFFAOYSA-N
XLogP-0.25
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-2-methyl-4-phenylpentan-2-yl) carbamate
CID 150050073
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
(2-methyl-5-phenylhexan-2-yl) carbamate
CID 174566123
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
3,3-dimethyl-2-phenylpent-4-en-1-ol
CID 165392453
4,4-dimethyl-3-phenylpentanamide
CID 82077159
1-amino-N-[(1R)-2-hydroxy-1-phenylethyl]cyclobutane-1-carboxamide
CID 114010313
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
4-N-(2-hydroxy-1-phenylethyl)benzene-1,4-dicarboxamide
CID 63182176
(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
CID 175549972
ethenyl 3-hydroxy-2-phenylpropanoate
CID 168863164

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate?
The IUPAC name of (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate (CID 141025057) is (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate.
What is the SMILES notation for (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate?
The canonical SMILES for (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate is NC(=O)OC(O)(C=O)C(CO)c1ccccc1.
What is the InChIKey of (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate?
The InChIKey is SZXGJOQVABBVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c12-10(15)17-11(16,7-14)9(6-13)8-4-2-1-3-5-8/h1-5,7,9,13,16H,6H2,(H2,12,15).
What are the key properties of (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate?
(2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate has a molecular weight of 239.23 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-1-oxo-3-phenylbutan-2-yl) carbamate is sourced from PubChem (CID 141025057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).