tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

C31H34ClNO5 — CID 159173497

IUPACtert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)C1
InChIInChI=1S/C31H34ClNO5/c1-31(2,3)38-30(35)33-17-16-24(19-33)18-26(34)25-14-15-27(36-20-22-10-6-4-7-11-22)29(28(25)32)37-21-23-12-8-5-9-13-23/h4-15,24H,16-21H2,1-3H3/t24-/m0/s1
InChIKeyKLZHRNHEPKOPED-DEOSSOPVSA-N
MW536.07 g/mol
LogP7.33
Rot. Bonds9

About tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 159173497) has the molecular formula C31H34ClNO5 and a molecular weight of 536.07 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID159173497
Molecular FormulaC31H34ClNO5
Molecular Weight536.07 g/mol
Exact Mass535.21
IUPAC Nametert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)C1
InChIInChI=1S/C31H34ClNO5/c1-31(2,3)38-30(35)33-17-16-24(19-33)18-26(34)25-14-15-27(36-20-22-10-6-4-7-11-22)29(28(25)32)37-21-23-12-8-5-9-13-23/h4-15,24H,16-21H2,1-3H3/t24-/m0/s1
InChIKeyKLZHRNHEPKOPED-DEOSSOPVSA-N
XLogP7.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159173498
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate
CID 146619521
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 160827534
tert-butyl (3S)-3-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159472605
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 159173497) is tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is KLZHRNHEPKOPED-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34ClNO5/c1-31(2,3)38-30(35)33-17-16-24(19-33)18-26(34)25-14-15-27(36-20-22-10-6-4-7-11-22)29(28(25)32)37-21-23-12-8-5-9-13-23/h4-15,24H,16-21H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 536.07 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159173497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).