tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C28H41N3O5S — CID 69423988

IUPACtert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)SCC1C2CN(C(=O)OC(C)(C)C)CC2CC1N1CCC(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H41N3O5S/c1-18(2)37-17-22-21-15-30(27(34)36-28(3,4)5)14-20(21)13-24(22)31-12-11-23(25(31)32)29-26(33)35-16-19-9-7-6-8-10-19/h6-10,18,20-24H,11-17H2,1-5H3,(H,29,33)
InChIKeyJITYCDWLFMWXOA-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.53
Rot. Bonds7

About tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 69423988) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID69423988
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Nametert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)SCC1C2CN(C(=O)OC(C)(C)C)CC2CC1N1CCC(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H41N3O5S/c1-18(2)37-17-22-21-15-30(27(34)36-28(3,4)5)14-20(21)13-24(22)31-12-11-23(25(31)32)29-26(33)35-16-19-9-7-6-8-10-19/h6-10,18,20-24H,11-17H2,1-5H3,(H,29,33)
InChIKeyJITYCDWLFMWXOA-UHFFFAOYSA-N
XLogP4.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
CID 134210961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 69423988) is tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)SCC1C2CN(C(=O)OC(C)(C)C)CC2CC1N1CCC(NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is JITYCDWLFMWXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-18(2)37-17-22-21-15-30(27(34)36-28(3,4)5)14-20(21)13-24(22)31-12-11-23(25(31)32)29-26(33)35-16-19-9-7-6-8-10-19/h6-10,18,20-24H,11-17H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 531.72 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 69423988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).