methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate

C16H20FNO3 — CID 97022319

IUPACmethyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CCN(C(=O)CCc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3/c1-16(15(20)21-2)9-10-18(11-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-11H2,1-2H3/t16-/m1/s1
InChIKeyVHSZLROKMLUBCM-MRXNPFEDSA-N
MW293.34 g/mol
LogP2.17
Rot. Bonds4

About methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate

methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate (PubChem CID 97022319) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
PubChem CID97022319
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CCN(C(=O)CCc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3/c1-16(15(20)21-2)9-10-18(11-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-11H2,1-2H3/t16-/m1/s1
InChIKeyVHSZLROKMLUBCM-MRXNPFEDSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
N-cyclopentyl-1-[3-(4-fluorophenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 110249120
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
(5R)-2-[3-(4-fluorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97156965
N-[(2,4-difluorophenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-4-methylpiperidine-4-carboxamide
CID 52999174
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
(2R)-4-[3-(4-fluorophenyl)propanoyl]-2-methylmorpholine-2-carboxamide
CID 95838195
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate (CID 97022319) is methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CCN(C(=O)CCc2ccc(F)cc2)C1.
What is the InChIKey of methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate?
The InChIKey is VHSZLROKMLUBCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-16(15(20)21-2)9-10-18(11-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-11H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate?
methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97022319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).