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

C16H22FNO2 — CID 81002315

IUPACtert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)14-5-4-10-18(14)11-12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyPAPSTHRZJWYDNK-AWEZNQCLSA-N
MW279.36 g/mol
LogP3.13
Rot. Bonds3

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

tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 81002315) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID81002315
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)14-5-4-10-18(14)11-12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyPAPSTHRZJWYDNK-AWEZNQCLSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzyl-L-proline
CID 728719
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
N-Benzyl-D-proline ethyl ester
CID 688176
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 42127453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 81002315) is tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is PAPSTHRZJWYDNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)14-5-4-10-18(14)11-12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 3.13, 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-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 81002315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).