tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C28H34Cl2N2O4 — CID 66671553

IUPACtert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C28H34Cl2N2O4/c1-28(2,3)36-27(34)31-12-10-21(11-13-31)32-14-9-20(26(32)33)15-23-24(29)16-22(17-25(23)30)35-18-19-7-5-4-6-8-19/h4-8,16-17,20-21H,9-15,18H2,1-3H3/t20-/m0/s1
InChIKeyNRQWCFKXLIKEQZ-FQEVSTJZSA-N
MW533.50 g/mol
LogP6.36
Rot. Bonds6

About tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 66671553) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID66671553
Molecular FormulaC28H34Cl2N2O4
Molecular Weight533.50 g/mol
Exact Mass532.19
IUPAC Nametert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C28H34Cl2N2O4/c1-28(2,3)36-27(34)31-12-10-21(11-13-31)32-14-9-20(26(32)33)15-23-24(29)16-22(17-25(23)30)35-18-19-7-5-4-6-8-19/h4-8,16-17,20-21H,9-15,18H2,1-3H3/t20-/m0/s1
InChIKeyNRQWCFKXLIKEQZ-FQEVSTJZSA-N
XLogP6.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 66671553) is tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is NRQWCFKXLIKEQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-28(2,3)36-27(34)31-12-10-21(11-13-31)32-14-9-20(26(32)33)15-23-24(29)16-22(17-25(23)30)35-18-19-7-5-4-6-8-19/h4-8,16-17,20-21H,9-15,18H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 533.50 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66671553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).