butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate

C16H22FNO2 — CID 71204712

IUPACbutyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@H](F)CN1Cc1ccccc1
InChIInChI=1S/C16H22FNO2/c1-2-3-9-20-16(19)15-10-14(17)12-18(15)11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyINNMHZVTCUPVKW-LSDHHAIUSA-N
MW279.35 g/mol
LogP2.94
Rot. Bonds6

About butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate

butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 71204712) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID71204712
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Namebutyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@H](F)CN1Cc1ccccc1
InChIInChI=1S/C16H22FNO2/c1-2-3-9-20-16(19)15-10-14(17)12-18(15)11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyINNMHZVTCUPVKW-LSDHHAIUSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 101157458
[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 90353891
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid
CID 90059635
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
CID 97216470
butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
CID 101052917

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate (CID 71204712) is butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate is CCCCOC(=O)[C@H]1C[C@H](F)CN1Cc1ccccc1.
What is the InChIKey of butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is INNMHZVTCUPVKW-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-3-9-20-16(19)15-10-14(17)12-18(15)11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 279.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 71204712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).