(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone

C16H22FNO2 — CID 124514520

IUPAC(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[C@H](CC(C)C)C2)c1F
InChIInChI=1S/C16H22FNO2/c1-11(2)9-12-7-8-18(10-12)16(19)13-5-4-6-14(20-3)15(13)17/h4-6,11-12H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyBBUSEQOJUBIZTA-GFCCVEGCSA-N
MW279.36 g/mol
LogP3.34
Rot. Bonds4

About (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone

(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone (PubChem CID 124514520) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone
PubChem CID124514520
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[C@H](CC(C)C)C2)c1F
InChIInChI=1S/C16H22FNO2/c1-11(2)9-12-7-8-18(10-12)16(19)13-5-4-6-14(20-3)15(13)17/h4-6,11-12H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyBBUSEQOJUBIZTA-GFCCVEGCSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
(2-fluoro-3-methylphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775406
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
(2-methoxyphenyl)-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82248431
(2-amino-3-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504954
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone (CID 124514520) is (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2CC[C@H](CC(C)C)C2)c1F.
What is the InChIKey of (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone?
The InChIKey is BBUSEQOJUBIZTA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(2)9-12-7-8-18(10-12)16(19)13-5-4-6-14(20-3)15(13)17/h4-6,11-12H,7-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone?
(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone has a molecular weight of 279.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124514520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).