(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one

C14H25NO3 — CID 11054240

IUPAC(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one
SMILESC/C=C\[C@H](C)C(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C14H25NO3/c1-5-6-11(2)14(16)15-12(9-17-3)7-8-13(15)10-18-4/h5-6,11-13H,7-10H2,1-4H3/b6-5-/t11-,12+,13+/m0/s1
InChIKeyWFTRDSFXBVGBSA-MKVKLZLISA-N
MW255.36 g/mol
LogP1.85
Rot. Bonds6

About (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one

(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one (PubChem CID 11054240) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one.

Molecular Properties

Compound Name(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one
PubChem CID11054240
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one
SMILESC/C=C\[C@H](C)C(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C14H25NO3/c1-5-6-11(2)14(16)15-12(9-17-3)7-8-13(15)10-18-4/h5-6,11-13H,7-10H2,1-4H3/b6-5-/t11-,12+,13+/m0/s1
InChIKeyWFTRDSFXBVGBSA-MKVKLZLISA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.85
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-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784819
(9R,14aS,E)-9-methyl-4,5,8,9,12,13,14,14a-octahydro-1H-pyrrolo[2,1-c][1,4]oxaazacyclododecine-3,10-dione
CID 86714864
(3S,5E,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 118867045
(3S,5Z,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 118867046
(3R,5E,12R)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 118867048
(3R,5Z,12R)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 118867050
(3R,5Z,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 118867277
(3R,12R)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 123142195
(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 123249552
(3R,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 123714837
1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-ethylhepta-3,6-dien-1-one
CID 140239674
1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-ethylhepta-2,6-dien-1-one
CID 140239676

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one?
The IUPAC name of (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one (CID 11054240) is (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one.
What is the SMILES notation for (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one?
The canonical SMILES for (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one is C/C=C\[C@H](C)C(=O)N1[C@@H](COC)CC[C@@H]1COC.
What is the InChIKey of (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one?
The InChIKey is WFTRDSFXBVGBSA-MKVKLZLISA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-6-11(2)14(16)15-12(9-17-3)7-8-13(15)10-18-4/h5-6,11-13H,7-10H2,1-4H3/b6-5-/t11-,12+,13+/m0/s1.
What are the key properties of (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one?
(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one has a molecular weight of 255.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one is sourced from PubChem (CID 11054240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).