(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate

C13H20NO4- — CID 6950456

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@]1(C(=O)[O-])CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/p-1/t13-/m0/s1
InChIKeyZTMLHNDSVVOEEH-ZDUSSCGKSA-M
MW254.31 g/mol
LogP1.08
Rot. Bonds3

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 6950456) has the molecular formula C13H20NO4- and a molecular weight of 254.31 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID6950456
Molecular FormulaC13H20NO4-
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@]1(C(=O)[O-])CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/p-1/t13-/m0/s1
InChIKeyZTMLHNDSVVOEEH-ZDUSSCGKSA-M
XLogP1.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.08
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

tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145572
2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69097894
(2R)-2-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 6950565
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
(2S)-2-[(Z)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102086979
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 7145493
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate (CID 6950456) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@@]1(C(=O)[O-])CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is ZTMLHNDSVVOEEH-ZDUSSCGKSA-M. The full InChI is InChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/p-1/t13-/m0/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 6950456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).