4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H20Cl2N2O5 — CID 154049908

IUPAC4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)CC1C(=O)O
InChIInChI=1S/C17H20Cl2N2O5/c1-17(2,3)26-16(24)21-8-11(7-14(21)15(22)23)20-25-9-10-4-5-12(18)13(19)6-10/h4-6,14H,7-9H2,1-3H3,(H,22,23)
InChIKeySNSIPZVPHKFNNE-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.96
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 154049908) has the molecular formula C17H20Cl2N2O5 and a molecular weight of 403.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID154049908
Molecular FormulaC17H20Cl2N2O5
Molecular Weight403.26 g/mol
Exact Mass402.07
IUPAC Name4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)CC1C(=O)O
InChIInChI=1S/C17H20Cl2N2O5/c1-17(2,3)26-16(24)21-8-11(7-14(21)15(22)23)20-25-9-10-4-5-12(18)13(19)6-10/h4-6,14H,7-9H2,1-3H3,(H,22,23)
InChIKeySNSIPZVPHKFNNE-UHFFFAOYSA-N
XLogP3.96
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417
(2S)-4-ethoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58714540
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 137497753
(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
CID 129388195
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178
N,N-diethylethanamine;(2S)-4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158370583
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-2-N-(2-hydroxy-2-phenylethyl)-1-N-pentylpyrrolidine-1,2-dicarboxamide
CID 152761687
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 178063753
7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 158490395

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 154049908) is 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)CC1C(=O)O.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SNSIPZVPHKFNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O5/c1-17(2,3)26-16(24)21-8-11(7-14(21)15(22)23)20-25-9-10-4-5-12(18)13(19)6-10/h4-6,14H,7-9H2,1-3H3,(H,22,23).
What are the key properties of 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 403.26 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154049908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).