methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate

C27H41FN2O2 — CID 163983017

IUPACmethyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate
SMILESCCCN1CCC([C@@](CN2CCC2)(c2cccc(F)c2)[C@H]2CCC[C@@H]2CC(=O)OC)CC1
InChIInChI=1S/C27H41FN2O2/c1-3-13-29-16-11-22(12-17-29)27(20-30-14-6-15-30,23-8-5-9-24(28)19-23)25-10-4-7-21(25)18-26(31)32-2/h5,8-9,19,21-22,25H,3-4,6-7,10-18,20H2,1-2H3/t21-,25+,27+/m1/s1
InChIKeyTTWKJSBENGFLFG-UDZXTKBFSA-N
MW444.64 g/mol
LogP4.87
Rot. Bonds9

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate (PubChem CID 163983017) has the molecular formula C27H41FN2O2 and a molecular weight of 444.64 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate
PubChem CID163983017
Molecular FormulaC27H41FN2O2
Molecular Weight444.64 g/mol
Exact Mass444.32
IUPAC Namemethyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate
SMILESCCCN1CCC([C@@](CN2CCC2)(c2cccc(F)c2)[C@H]2CCC[C@@H]2CC(=O)OC)CC1
InChIInChI=1S/C27H41FN2O2/c1-3-13-29-16-11-22(12-17-29)27(20-30-14-6-15-30,23-8-5-9-24(28)19-23)25-10-4-7-21(25)18-26(31)32-2/h5,8-9,19,21-22,25H,3-4,6-7,10-18,20H2,1-2H3/t21-,25+,27+/m1/s1
InChIKeyTTWKJSBENGFLFG-UDZXTKBFSA-N
XLogP4.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-methoxy-1-[4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 163978287
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163534367
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 158072487
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163459775
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 162227558
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 158185097
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 157206914
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163603973
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 161244632
tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate
CID 166842684
tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate
CID 139550622
methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate
CID 163953276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate (CID 163983017) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate is CCCN1CCC([C@@](CN2CCC2)(c2cccc(F)c2)[C@H]2CCC[C@@H]2CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate?
The InChIKey is TTWKJSBENGFLFG-UDZXTKBFSA-N. The full InChI is InChI=1S/C27H41FN2O2/c1-3-13-29-16-11-22(12-17-29)27(20-30-14-6-15-30,23-8-5-9-24(28)19-23)25-10-4-7-21(25)18-26(31)32-2/h5,8-9,19,21-22,25H,3-4,6-7,10-18,20H2,1-2H3/t21-,25+,27+/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate?
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate has a molecular weight of 444.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 163983017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).