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

C18H25ClN2O3 — CID 51968674

IUPACtert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O3/c1-12(13-7-9-14(19)10-8-13)20-16(22)15-6-5-11-21(15)17(23)24-18(2,3)4/h7-10,12,15H,5-6,11H2,1-4H3,(H,20,22)/t12-,15-/m0/s1
InChIKeyWNGBTUOHTLOWQY-WFASDCNBSA-N
MW352.86 g/mol
LogP3.92
Rot. Bonds3

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

tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51968674) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID51968674
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nametert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O3/c1-12(13-7-9-14(19)10-8-13)20-16(22)15-6-5-11-21(15)17(23)24-18(2,3)4/h7-10,12,15H,5-6,11H2,1-4H3,(H,20,22)/t12-,15-/m0/s1
InChIKeyWNGBTUOHTLOWQY-WFASDCNBSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
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tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
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tert-butyl 2-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 51968674) is tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WNGBTUOHTLOWQY-WFASDCNBSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12(13-7-9-14(19)10-8-13)20-16(22)15-6-5-11-21(15)17(23)24-18(2,3)4/h7-10,12,15H,5-6,11H2,1-4H3,(H,20,22)/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51968674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).