ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate

C26H31ClFN3O4 — CID 25097545

IUPACethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1N1CC(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H](O)C1
InChIInChI=1S/C26H31ClFN3O4/c1-2-35-25(33)13-18-5-8-20(28)14-23(18)31-15-22(24(32)16-31)29-21-9-11-30(12-10-21)26(34)17-3-6-19(27)7-4-17/h3-8,14,21-22,24,29,32H,2,9-13,15-16H2,1H3/t22?,24-/m1/s1
InChIKeyLMBJPJCLFLELQT-SYIFMXBLSA-N
MW504.00 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate

ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate (PubChem CID 25097545) has the molecular formula C26H31ClFN3O4 and a molecular weight of 504.00 g/mol. Its IUPAC name is ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
PubChem CID25097545
Molecular FormulaC26H31ClFN3O4
Molecular Weight504.00 g/mol
Exact Mass503.20
IUPAC Nameethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1N1CC(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H](O)C1
InChIInChI=1S/C26H31ClFN3O4/c1-2-35-25(33)13-18-5-8-20(28)14-23(18)31-15-22(24(32)16-31)29-21-9-11-30(12-10-21)26(34)17-3-6-19(27)7-4-17/h3-8,14,21-22,24,29,32H,2,9-13,15-16H2,1H3/t22?,24-/m1/s1
InChIKeyLMBJPJCLFLELQT-SYIFMXBLSA-N
XLogP3.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate with MolForge

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Related Compounds

2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 69171793
2-[5-chloro-2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 87722545
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
CID 69173021
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 69173020
(4-chlorophenyl)-[4-[[4-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 69172815
(4-chlorophenyl)-[4-[[(4R)-4-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 25097830
2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 25096298
2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 87722543
(4-chlorophenyl)-[4-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 25097535
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
(4-chlorophenyl)-[4-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]piperidin-1-yl]methanone
CID 167907037
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 87722501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate (CID 25097545) is ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1N1CC(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H](O)C1.
What is the InChIKey of ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate?
The InChIKey is LMBJPJCLFLELQT-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H31ClFN3O4/c1-2-35-25(33)13-18-5-8-20(28)14-23(18)31-15-22(24(32)16-31)29-21-9-11-30(12-10-21)26(34)17-3-6-19(27)7-4-17/h3-8,14,21-22,24,29,32H,2,9-13,15-16H2,1H3/t22?,24-/m1/s1.
What are the key properties of ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate?
ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate has a molecular weight of 504.00 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate is sourced from PubChem (CID 25097545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).