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

C10H16N2O4 — CID 135798502

IUPAC(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one
SMILESCO[C@@H](C(=[N+]=[N-])C(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16N2O4/c1-6(13)8(12-11)9(14-4)7-5-15-10(2,3)16-7/h7,9H,5H2,1-4H3/t7-,9-/m1/s1
InChIKeyFMUDOGMQBUAOPR-VXNVDRBHSA-N
MW228.25 g/mol
LogP0.41
Rot. Bonds4

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

(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one (PubChem CID 135798502) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one
PubChem CID135798502
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one
SMILESCO[C@@H](C(=[N+]=[N-])C(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16N2O4/c1-6(13)8(12-11)9(14-4)7-5-15-10(2,3)16-7/h7,9H,5H2,1-4H3/t7-,9-/m1/s1
InChIKeyFMUDOGMQBUAOPR-VXNVDRBHSA-N
XLogP0.41
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
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'}

Analyze (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydrazinylidenebutan-2-one
CID 21631530
3-Diazo-4-(1,3-dioxolan-4-yl)-4-hydroxybutan-2-one
CID 101994623
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 135509828
methyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135569077
methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135569078
tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate
CID 135753399
(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 135798500
[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate
CID 135798501
ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135798506

Frequently Asked Questions

What is the IUPAC name of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one?
The IUPAC name of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one (CID 135798502) is (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one.
What is the SMILES notation for (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one?
The canonical SMILES for (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one is CO[C@@H](C(=[N+]=[N-])C(C)=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-methoxybutan-2-one?
The InChIKey is FMUDOGMQBUAOPR-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(13)8(12-11)9(14-4)7-5-15-10(2,3)16-7/h7,9H,5H2,1-4H3/t7-,9-/m1/s1.
What are the key properties of (4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one?
(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one has a molecular weight of 228.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 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-methoxybutan-2-one is sourced from PubChem (CID 135798502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).