3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide

C15H26N2O4 — CID 5053054

IUPAC3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide
SMILESC=CCC(CC(=O)NC(C)CO)C(=O)N1CCCC1CO
InChIInChI=1S/C15H26N2O4/c1-3-5-12(8-14(20)16-11(2)9-18)15(21)17-7-4-6-13(17)10-19/h3,11-13,18-19H,1,4-10H2,2H3,(H,16,20)
InChIKeyDMGCYXYVUNOKAV-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.05
Rot. Bonds8

About 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide

3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide (PubChem CID 5053054) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide
PubChem CID5053054
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide
SMILESC=CCC(CC(=O)NC(C)CO)C(=O)N1CCCC1CO
InChIInChI=1S/C15H26N2O4/c1-3-5-12(8-14(20)16-11(2)9-18)15(21)17-7-4-6-13(17)10-19/h3,11-13,18-19H,1,4-10H2,2H3,(H,16,20)
InChIKeyDMGCYXYVUNOKAV-UHFFFAOYSA-N
XLogP0.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate
CID 135739203
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide
CID 6607016
[(2S)-1-[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 23307420
[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate
CID 6606986
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate
CID 6606213
(2R)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6605553
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585
tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867061
[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate
CID 6607003

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide?
The IUPAC name of 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide (CID 5053054) is 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide?
The canonical SMILES for 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide is C=CCC(CC(=O)NC(C)CO)C(=O)N1CCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide?
The InChIKey is DMGCYXYVUNOKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-3-5-12(8-14(20)16-11(2)9-18)15(21)17-7-4-6-13(17)10-19/h3,11-13,18-19H,1,4-10H2,2H3,(H,16,20).
What are the key properties of 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide?
3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide has a molecular weight of 298.38 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide is sourced from PubChem (CID 5053054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).