(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one

C9H14N2O4 — CID 135798500

IUPAC(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
SMILESCC(=O)C(=[N+]=[N-])[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14N2O4/c1-5(12)7(11-10)8(13)6-4-14-9(2,3)15-6/h6,8,13H,4H2,1-3H3/t6-,8-/m1/s1
InChIKeyYBVLPTJVNSAZJA-HTRCEHHLSA-N
MW214.22 g/mol
LogP-0.24
Rot. Bonds3

About (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one

(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (PubChem CID 135798500) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
PubChem CID135798500
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
SMILESCC(=O)C(=[N+]=[N-])[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14N2O4/c1-5(12)7(11-10)8(13)6-4-14-9(2,3)15-6/h6,8,13H,4H2,1-3H3/t6-,8-/m1/s1
InChIKeyYBVLPTJVNSAZJA-HTRCEHHLSA-N
XLogP-0.24
TPSA92.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The IUPAC name of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (CID 135798500) is (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.
What is the SMILES notation for (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The canonical SMILES for (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is CC(=O)C(=[N+]=[N-])[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The InChIKey is YBVLPTJVNSAZJA-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5(12)7(11-10)8(13)6-4-14-9(2,3)15-6/h6,8,13H,4H2,1-3H3/t6-,8-/m1/s1.
What are the key properties of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one has a molecular weight of 214.22 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is sourced from PubChem (CID 135798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).