2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide

C14H23N3O4 — CID 175133970

IUPAC2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide
SMILESCC(CCC(NC(=O)C1CCCO1)C(N)=O)=C(C)C(N)=O
InChIInChI=1S/C14H23N3O4/c1-8(9(2)12(15)18)5-6-10(13(16)19)17-14(20)11-4-3-7-21-11/h10-11H,3-7H2,1-2H3,(H2,15,18)(H2,16,19)(H,17,20)
InChIKeyVWKCJFZKCGFIML-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.26
Rot. Bonds7

About 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide

2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide (PubChem CID 175133970) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide.

Molecular Properties

Compound Name2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide
PubChem CID175133970
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide
SMILESCC(CCC(NC(=O)C1CCCO1)C(N)=O)=C(C)C(N)=O
InChIInChI=1S/C14H23N3O4/c1-8(9(2)12(15)18)5-6-10(13(16)19)17-14(20)11-4-3-7-21-11/h10-11H,3-7H2,1-2H3,(H2,15,18)(H2,16,19)(H,17,20)
InChIKeyVWKCJFZKCGFIML-UHFFFAOYSA-N
XLogP-0.26
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-oxolane-2-carbonyl]amino]pentanedioic acid
CID 104855552
methyl (2R)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681555
methyl 4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 103849887
methyl (2S)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681554
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
N-(1-amino-1-hydroxyiminobutan-2-yl)oxane-2-carboxamide
CID 76937420
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
CID 170443625
N-(6-methylheptan-2-yl)oxolane-2-carboxamide
CID 3653544
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide?
The IUPAC name of 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide (CID 175133970) is 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide.
What is the SMILES notation for 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide?
The canonical SMILES for 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide is CC(CCC(NC(=O)C1CCCO1)C(N)=O)=C(C)C(N)=O.
What is the InChIKey of 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide?
The InChIKey is VWKCJFZKCGFIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-8(9(2)12(15)18)5-6-10(13(16)19)17-14(20)11-4-3-7-21-11/h10-11H,3-7H2,1-2H3,(H2,15,18)(H2,16,19)(H,17,20).
What are the key properties of 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide?
2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide has a molecular weight of 297.36 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(oxolane-2-carbonylamino)hept-2-enediamide is sourced from PubChem (CID 175133970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).