4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

C24H26Cl2N2O4 — CID 141189380

IUPAC4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C24H26Cl2N2O4/c25-21-13-19(32-15-16-4-2-1-3-5-16)14-22(26)20(21)12-17-6-11-28(23(17)29)18-7-9-27(10-8-18)24(30)31/h1-5,13-14,17-18H,6-12,15H2,(H,30,31)/t17-/m0/s1
InChIKeyXEQGIQULHNOFHC-KRWDZBQOSA-N
MW477.39 g/mol
LogP5.11
Rot. Bonds6

About 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 141189380) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID141189380
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC Name4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C24H26Cl2N2O4/c25-21-13-19(32-15-16-4-2-1-3-5-16)14-22(26)20(21)12-17-6-11-28(23(17)29)18-7-9-27(10-8-18)24(30)31/h1-5,13-14,17-18H,6-12,15H2,(H,30,31)/t17-/m0/s1
InChIKeyXEQGIQULHNOFHC-KRWDZBQOSA-N
XLogP5.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 141189380) is 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2=O)CC1.
What is the InChIKey of 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XEQGIQULHNOFHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c25-21-13-19(32-15-16-4-2-1-3-5-16)14-22(26)20(21)12-17-6-11-28(23(17)29)18-7-9-27(10-8-18)24(30)31/h1-5,13-14,17-18H,6-12,15H2,(H,30,31)/t17-/m0/s1.
What are the key properties of 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 477.39 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141189380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).