(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid

C13H20N2O5 — CID 129388195

IUPAC(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
SMILESC=CCO/N=C1/C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20N2O5/c1-5-6-19-14-9-7-10(11(16)17)15(8-9)12(18)20-13(2,3)4/h5,10H,1,6-8H2,2-4H3,(H,16,17)/b14-9-/t10-/m0/s1
InChIKeyCESHOVLNBLNJFH-ADVUTCEVSA-N
MW284.31 g/mol
LogP1.64
Rot. Bonds4

About (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid

(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid (PubChem CID 129388195) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
PubChem CID129388195
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
SMILESC=CCO/N=C1/C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20N2O5/c1-5-6-19-14-9-7-10(11(16)17)15(8-9)12(18)20-13(2,3)4/h5,10H,1,6-8H2,2-4H3,(H,16,17)/b14-9-/t10-/m0/s1
InChIKeyCESHOVLNBLNJFH-ADVUTCEVSA-N
XLogP1.64
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-ethoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58714540
tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate
CID 142196003
N,N-diethylethanamine;(2S)-4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158370583
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417
4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154049908
4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 178063753
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 137497753
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid (CID 129388195) is (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid is C=CCO/N=C1/C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid?
The InChIKey is CESHOVLNBLNJFH-ADVUTCEVSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-5-6-19-14-9-7-10(11(16)17)15(8-9)12(18)20-13(2,3)4/h5,10H,1,6-8H2,2-4H3,(H,16,17)/b14-9-/t10-/m0/s1.
What are the key properties of (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid?
(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129388195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).