methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate

C14H21NO4 — CID 11391500

IUPACmethyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@@H](OC(C)=O)CN(C(=O)OC)[C@H]1CC=C
InChIInChI=1S/C14H21NO4/c1-5-7-11-12(8-6-2)15(14(17)18-4)9-13(11)19-10(3)16/h5-6,11-13H,1-2,7-9H2,3-4H3/t11-,12-,13-/m0/s1
InChIKeyQWLBLWMLDGCYCR-AVGNSLFASA-N
MW267.32 g/mol
LogP2.14
Rot. Bonds5

About methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate

methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 11391500) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID11391500
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@@H](OC(C)=O)CN(C(=O)OC)[C@H]1CC=C
InChIInChI=1S/C14H21NO4/c1-5-7-11-12(8-6-2)15(14(17)18-4)9-13(11)19-10(3)16/h5-6,11-13H,1-2,7-9H2,3-4H3/t11-,12-,13-/m0/s1
InChIKeyQWLBLWMLDGCYCR-AVGNSLFASA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.14
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

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 10879681
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814
tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate
CID 132546259
tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10252891
methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 46844197
methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11186046
tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 142237925
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-methoxy-4-prop-2-enyloxan-2-yl]methyl acetate
CID 10871649
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916
dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate
CID 139799358

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate (CID 11391500) is methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate is C=CC[C@@H]1[C@@H](OC(C)=O)CN(C(=O)OC)[C@H]1CC=C.
What is the InChIKey of methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is QWLBLWMLDGCYCR-AVGNSLFASA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-7-11-12(8-6-2)15(14(17)18-4)9-13(11)19-10(3)16/h5-6,11-13H,1-2,7-9H2,3-4H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11391500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).