2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C19H26FNO4S — CID 139009652

IUPAC2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1)S(=O)(=O)C1CC1
InChIInChI=1S/C19H26FNO4S/c1-18(2,26(24,25)16-7-8-16)17(23)21-10-9-19(12-21,13-22)11-14-3-5-15(20)6-4-14/h3-6,16,22H,7-13H2,1-2H3
InChIKeyAGBVQQFWTHTKDU-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.93
Rot. Bonds6

About 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 139009652) has the molecular formula C19H26FNO4S and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID139009652
Molecular FormulaC19H26FNO4S
Molecular Weight383.49 g/mol
Exact Mass383.16
IUPAC Name2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1)S(=O)(=O)C1CC1
InChIInChI=1S/C19H26FNO4S/c1-18(2,26(24,25)16-7-8-16)17(23)21-10-9-19(12-21,13-22)11-14-3-5-15(20)6-4-14/h3-6,16,22H,7-13H2,1-2H3
InChIKeyAGBVQQFWTHTKDU-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 139003851
butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118310148
4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 91084745
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 154838598
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442
(3-ethyl-1-methylpyrazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 24816680
(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42465945
(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene
CID 144903334
[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 42298650
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 139009652) is 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)(C(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1)S(=O)(=O)C1CC1.
What is the InChIKey of 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is AGBVQQFWTHTKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4S/c1-18(2,26(24,25)16-7-8-16)17(23)21-10-9-19(12-21,13-22)11-14-3-5-15(20)6-4-14/h3-6,16,22H,7-13H2,1-2H3.
What are the key properties of 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 383.49 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 139009652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).