tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

C16H20ClNO3 — CID 80998275

IUPACtert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-16(2,3)21-15(20)13-9-6-10-18(13)14(19)11-7-4-5-8-12(11)17/h4-5,7-8,13H,6,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUUXBYEPPOOOGSV-ZDUSSCGKSA-N
MW309.79 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 80998275) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID80998275
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nametert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-16(2,3)21-15(20)13-9-6-10-18(13)14(19)11-7-4-5-8-12(11)17/h4-5,7-8,13H,6,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUUXBYEPPOOOGSV-ZDUSSCGKSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
tert-butyl (2R)-1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999997
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 80998275) is tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is UUXBYEPPOOOGSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-16(2,3)21-15(20)13-9-6-10-18(13)14(19)11-7-4-5-8-12(11)17/h4-5,7-8,13H,6,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80998275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).