tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate

C21H26N2O3S — CID 51949196

IUPACtert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2c2ccsc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)22-17-8-6-15(7-9-17)13-19(24)23-11-4-5-18(23)16-10-12-27-14-16/h6-10,12,14,18H,4-5,11,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyGXWONEUKCBXRCO-SFHVURJKSA-N
MW386.52 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate (PubChem CID 51949196) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate
PubChem CID51949196
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nametert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2c2ccsc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)22-17-8-6-15(7-9-17)13-19(24)23-11-4-5-18(23)16-10-12-27-14-16/h6-10,12,14,18H,4-5,11,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyGXWONEUKCBXRCO-SFHVURJKSA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate with MolForge

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Related Compounds

2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656
tert-butyl N-[[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 71632364
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
CID 60948810
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
2-amino-2-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
CID 54871574
2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 95596058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate (CID 51949196) is tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2c2ccsc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate?
The InChIKey is GXWONEUKCBXRCO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)22-17-8-6-15(7-9-17)13-19(24)23-11-4-5-18(23)16-10-12-27-14-16/h6-10,12,14,18H,4-5,11,13H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate has a molecular weight of 386.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 51949196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).