propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C25H25NO3S — CID 10223845

IUPACpropyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@H]1N(C(=O)c2cccs2)CCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3S/c1-2-17-29-24(28)22-25(19-10-5-3-6-11-19,20-12-7-4-8-13-20)15-16-26(22)23(27)21-14-9-18-30-21/h3-14,18,22H,2,15-17H2,1H3/t22-/m1/s1
InChIKeyWKPRRCGYYDMHHO-JOCHJYFZSA-N
MW419.55 g/mol
LogP4.90
Rot. Bonds6

About propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 10223845) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID10223845
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Namepropyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@H]1N(C(=O)c2cccs2)CCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3S/c1-2-17-29-24(28)22-25(19-10-5-3-6-11-19,20-12-7-4-8-13-20)15-16-26(22)23(27)21-14-9-18-30-21/h3-14,18,22H,2,15-17H2,1H3/t22-/m1/s1
InChIKeyWKPRRCGYYDMHHO-JOCHJYFZSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532410
3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 173455258
2-(2-fluorophenoxy)ethyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760973
(2-propyl-1,3-thiazolidin-3-yl)-thiophen-2-ylmethanone
CID 122140873
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
4-propyl-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 63125245
[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110409450
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 10223845) is propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCCOC(=O)[C@H]1N(C(=O)c2cccs2)CCC1(c1ccccc1)c1ccccc1.
What is the InChIKey of propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is WKPRRCGYYDMHHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-2-17-29-24(28)22-25(19-10-5-3-6-11-19,20-12-7-4-8-13-20)15-16-26(22)23(27)21-14-9-18-30-21/h3-14,18,22H,2,15-17H2,1H3/t22-/m1/s1.
What are the key properties of propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10223845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).