tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C24H29ClN2O4 — CID 142744150

IUPACtert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O4/c1-24(2,3)31-23(29)27-14-4-5-21(27)22(28)26-15-17-8-12-20(13-9-17)30-16-18-6-10-19(25)11-7-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyPQOIVHDVXLIMQY-NRFANRHFSA-N
MW444.96 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142744150) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID142744150
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O4/c1-24(2,3)31-23(29)27-14-4-5-21(27)22(28)26-15-17-8-12-20(13-9-17)30-16-18-6-10-19(25)11-7-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyPQOIVHDVXLIMQY-NRFANRHFSA-N
XLogP4.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 142744150) is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PQOIVHDVXLIMQY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-24(2,3)31-23(29)27-14-4-5-21(27)22(28)26-15-17-8-12-20(13-9-17)30-16-18-6-10-19(25)11-7-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142744150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).