ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate

C27H38FN3O5S — CID 67506437

IUPACethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C27H38FN3O5S/c1-5-35-24(33)27(19-6-8-20(28)9-7-19)10-12-29(13-11-27)21-16-22(23(32)30-14-15-37-18-30)31(17-21)25(34)36-26(2,3)4/h6-9,21-22H,5,10-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyYMPRAHQHUKBACA-VXKWHMMOSA-N
MW535.68 g/mol
LogP3.63
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate

ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 67506437) has the molecular formula C27H38FN3O5S and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID67506437
Molecular FormulaC27H38FN3O5S
Molecular Weight535.68 g/mol
Exact Mass535.25
IUPAC Nameethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C27H38FN3O5S/c1-5-35-24(33)27(19-6-8-20(28)9-7-19)10-12-29(13-11-27)21-16-22(23(32)30-14-15-37-18-30)31(17-21)25(34)36-26(2,3)4/h6-9,21-22H,5,10-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyYMPRAHQHUKBACA-VXKWHMMOSA-N
XLogP3.63
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
tert-butyl (2S,4S)-4-[4-(3,4-dichlorophenyl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507297
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
tert-butyl (2S,4S)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507128
tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
CID 87446339
tert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67508004
tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate
CID 67507391
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507056
tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507542
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate (CID 67506437) is ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is YMPRAHQHUKBACA-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H38FN3O5S/c1-5-35-24(33)27(19-6-8-20(28)9-7-19)10-12-29(13-11-27)21-16-22(23(32)30-14-15-37-18-30)31(17-21)25(34)36-26(2,3)4/h6-9,21-22H,5,10-18H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 535.68 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67506437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).