(2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide

C9H17NO3 — CID 130367251

IUPAC(2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide
SMILESC=C[C@H](CO)[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C9H17NO3/c1-5-8(6-11)7(2)9(12)10(3)13-4/h5,7-8,11H,1,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyKOKHFFOAVRBLKK-JGVFFNPUSA-N
MW187.24 g/mol
LogP0.44
Rot. Bonds5

About (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide

(2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide (PubChem CID 130367251) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide.

Molecular Properties

Compound Name(2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide
PubChem CID130367251
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide
SMILESC=C[C@H](CO)[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C9H17NO3/c1-5-8(6-11)7(2)9(12)10(3)13-4/h5,7-8,11H,1,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyKOKHFFOAVRBLKK-JGVFFNPUSA-N
XLogP0.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-2-methylpent-4-enamide
CID 175989379
3-hydroxy-N-methoxy-N,2-dimethylpentanamide
CID 85166766
(2R,3S)-N,3-dimethoxy-N,2-dimethylpentanamide
CID 71492099
N-methoxy-N,2-dimethyl-3-oxo-4-prop-2-enoxybutanamide
CID 166436887
N-methoxy-N,2,4-trimethylpentanamide
CID 161245608
(2R,3R)-3-hydroxy-N-methoxy-N,2-dimethylpent-4-ynamide
CID 11116505
(3R)-3-hydroxy-N-methoxy-N-methylpent-4-enamide
CID 25259472
N-methoxy-N,2-dimethyl-3-oxo-5-prop-2-enoxypentanamide
CID 166444620
(2R,3S,4E,6E)-N-methoxy-N,2,4,6-tetramethyl-3-triethylsilyloxyocta-4,6-dienamide
CID 134866005
(4Z)-2-hydroxy-N-methoxy-N,5-dimethylocta-4,7-dienamide
CID 87672910
2-[(E)-hex-2-en-3-yl]-N-methoxy-N-methylhex-5-enamide;propane
CID 142240632
(Z,2S)-2-hydroxy-5-iodo-N-methoxy-N-methylhex-4-enamide
CID 59990586

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide?
The IUPAC name of (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide (CID 130367251) is (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide.
What is the SMILES notation for (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide?
The canonical SMILES for (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide is C=C[C@H](CO)[C@H](C)C(=O)N(C)OC.
What is the InChIKey of (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide?
The InChIKey is KOKHFFOAVRBLKK-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-8(6-11)7(2)9(12)10(3)13-4/h5,7-8,11H,1,6H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide?
(2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide has a molecular weight of 187.24 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(hydroxymethyl)-N-methoxy-N,2-dimethylpent-4-enamide is sourced from PubChem (CID 130367251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).