(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one

C21H29NO4 — CID 10832316

IUPAC(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=C[C@H]([C@H]1COC(C)(C)O1)[C@@H](OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C21H29NO4/c1-4-17(18-15-25-21(2,3)26-18)19(20(23)22-12-8-9-13-22)24-14-16-10-6-5-7-11-16/h4-7,10-11,17-19H,1,8-9,12-15H2,2-3H3/t17-,18-,19-/m1/s1
InChIKeyHSFMUCZGUIANRX-GUDVDZBRSA-N
MW359.47 g/mol
LogP3.15
Rot. Bonds7

About (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one

(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 10832316) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID10832316
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=C[C@H]([C@H]1COC(C)(C)O1)[C@@H](OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C21H29NO4/c1-4-17(18-15-25-21(2,3)26-18)19(20(23)22-12-8-9-13-22)24-14-16-10-6-5-7-11-16/h4-7,10-11,17-19H,1,8-9,12-15H2,2-3H3/t17-,18-,19-/m1/s1
InChIKeyHSFMUCZGUIANRX-GUDVDZBRSA-N
XLogP3.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6R,7S,11S,12Z,14S,15R,19R)-7,15-dimethoxy-6,14-dimethyl-11-phenylmethoxy-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758280
[3-(Ethoxymethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-dioxan-4-yl)methanone
CID 121561526
N-benzyloxycarbonyl-1,4-dioxa-7-azaspiro[4,4]nonane-8(s)-carboxylic acid ethyl ester
CID 15234787
(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-morpholin-4-yl-2-phenylmethoxyethanone
CID 44249105
Benzyl 6-(2-methoxy-2-oxoethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 46838371
(4S)-3-[(2R)-4-methyl-2-phenylmethoxypent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101069817
methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082
(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide
CID 102313082
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864429
(2R)-2-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylmethoxyacetamide
CID 134874797
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone
CID 162402981

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one (CID 10832316) is (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one is C=C[C@H]([C@H]1COC(C)(C)O1)[C@@H](OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is HSFMUCZGUIANRX-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-17(18-15-25-21(2,3)26-18)19(20(23)22-12-8-9-13-22)24-14-16-10-6-5-7-11-16/h4-7,10-11,17-19H,1,8-9,12-15H2,2-3H3/t17-,18-,19-/m1/s1.
What are the key properties of (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one?
(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 359.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 10832316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).