[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate

C16H25NO3 — CID 118867234

IUPAC[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H]1CCCN1C(=O)[C@H](C)CC=C
InChIInChI=1S/C16H25NO3/c1-4-6-10-15(18)20-12-14-9-7-11-17(14)16(19)13(3)8-5-2/h4-5,13-14H,1-2,6-12H2,3H3/t13-,14+/m1/s1
InChIKeyPWNCUUDCJGKPED-KGLIPLIRSA-N
MW279.38 g/mol
LogP2.70
Rot. Bonds8

About [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate

[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate (PubChem CID 118867234) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
PubChem CID118867234
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H]1CCCN1C(=O)[C@H](C)CC=C
InChIInChI=1S/C16H25NO3/c1-4-6-10-15(18)20-12-14-9-7-11-17(14)16(19)13(3)8-5-2/h4-5,13-14H,1-2,6-12H2,3H3/t13-,14+/m1/s1
InChIKeyPWNCUUDCJGKPED-KGLIPLIRSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867061
[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 4175936
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 122406151
[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate
CID 3399698
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
1-(2-ethylpiperidin-1-yl)pent-4-en-1-one
CID 137321053
tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867054

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
The IUPAC name of [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate (CID 118867234) is [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
The canonical SMILES for [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate is C=CCCC(=O)OC[C@@H]1CCCN1C(=O)[C@H](C)CC=C.
What is the InChIKey of [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
The InChIKey is PWNCUUDCJGKPED-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-6-10-15(18)20-12-14-9-7-11-17(14)16(19)13(3)8-5-2/h4-5,13-14H,1-2,6-12H2,3H3/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate has a molecular weight of 279.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate is sourced from PubChem (CID 118867234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).