benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C21H30N2O4 — CID 71081748

IUPACbenzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)NC12CCCC1(C)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C21H30N2O4/c1-19(2,3)27-17(24)22-21-12-8-11-20(21,4)14-23(15-21)18(25)26-13-16-9-6-5-7-10-16/h5-7,9-10H,8,11-15H2,1-4H3,(H,22,24)
InChIKeyDSVDYJRJNPUNNU-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.09
Rot. Bonds3

About benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 71081748) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID71081748
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namebenzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)NC12CCCC1(C)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C21H30N2O4/c1-19(2,3)27-17(24)22-21-12-8-11-20(21,4)14-23(15-21)18(25)26-13-16-9-6-5-7-10-16/h5-7,9-10H,8,11-15H2,1-4H3,(H,22,24)
InChIKeyDSVDYJRJNPUNNU-UHFFFAOYSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 69225122
benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
CID 67490817

Frequently Asked Questions

What is the IUPAC name of benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 71081748) is benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)NC12CCCC1(C)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is DSVDYJRJNPUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-19(2,3)27-17(24)22-21-12-8-11-20(21,4)14-23(15-21)18(25)26-13-16-9-6-5-7-10-16/h5-7,9-10H,8,11-15H2,1-4H3,(H,22,24).
What are the key properties of benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 71081748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).