tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C18H25ClN2O3 — CID 36769436

IUPACtert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-12-4-5-15(21)16(22)20-11-10-13-6-8-14(19)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyPSBGTEXIGKJIQK-HNNXBMFYSA-N
MW352.86 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 36769436) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID36769436
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nametert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-12-4-5-15(21)16(22)20-11-10-13-6-8-14(19)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyPSBGTEXIGKJIQK-HNNXBMFYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798
tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 39964873
tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 60554807
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 36769436) is tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PSBGTEXIGKJIQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-12-4-5-15(21)16(22)20-11-10-13-6-8-14(19)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 36769436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).