tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate

C16H21ClFNO2 — CID 103040882

IUPACtert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)14-5-4-8-19(14)10-11-6-7-13(18)12(17)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyRGVLUDZYSZRHGF-AWEZNQCLSA-N
MW313.80 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 103040882) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID103040882
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Nametert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)14-5-4-8-19(14)10-11-6-7-13(18)12(17)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyRGVLUDZYSZRHGF-AWEZNQCLSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 44427027
Ethyl 1-(3-chloro-4-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49778164
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, ethyl ester
CID 81267665
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, propyl ester
CID 91722794
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, butyl ester
CID 91736136
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, pentyl ester
CID 91736137
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, hexyl ester
CID 91736138
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, heptyl ester
CID 91736139
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, octyl ester
CID 91736140
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, nonyl ester
CID 91736141
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, decyl ester
CID 91736142
L-Proline, N-(3-chloro-2-fluorobenzoyl)-, undecyl ester
CID 91736143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 103040882) is tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is RGVLUDZYSZRHGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)14-5-4-8-19(14)10-11-6-7-13(18)12(17)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 313.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 103040882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).