benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C19H27NO3 — CID 70860462

IUPACbenzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-17-16-11-7-10-15(16)12-20(17)18(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15-,16-,17?/m0/s1
InChIKeyKGKQTTWDQHDVOU-PYNWJHIZSA-N
MW317.43 g/mol
LogP4.20
Rot. Bonds3

About benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 70860462) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID70860462
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-17-16-11-7-10-15(16)12-20(17)18(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15-,16-,17?/m0/s1
InChIKeyKGKQTTWDQHDVOU-PYNWJHIZSA-N
XLogP4.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 70860462) is benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is KGKQTTWDQHDVOU-PYNWJHIZSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)23-17-16-11-7-10-15(16)12-20(17)18(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15-,16-,17?/m0/s1.
What are the key properties of benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 70860462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).