(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid

C16H25NO4 — CID 175259856

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
SMILESC=CCC1(CC=C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25NO4/c1-6-8-16(9-7-2)10-12(13(18)19)17(11-16)14(20)21-15(3,4)5/h6-7,12H,1-2,8-11H2,3-5H3,(H,18,19)/t12-/m0/s1
InChIKeyQOUZWRCFHJDIOQ-LBPRGKRZSA-N
MW295.38 g/mol
LogP3.22
Rot. Bonds5

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid (PubChem CID 175259856) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
PubChem CID175259856
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
SMILESC=CCC1(CC=C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25NO4/c1-6-8-16(9-7-2)10-12(13(18)19)17(11-16)14(20)21-15(3,4)5/h6-7,12H,1-2,8-11H2,3-5H3,(H,18,19)/t12-/m0/s1
InChIKeyQOUZWRCFHJDIOQ-LBPRGKRZSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126623127
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid (CID 175259856) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid is C=CCC1(CC=C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QOUZWRCFHJDIOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-8-16(9-7-2)10-12(13(18)19)17(11-16)14(20)21-15(3,4)5/h6-7,12H,1-2,8-11H2,3-5H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175259856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).