tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate

C19H28N2O2 — CID 139740906

IUPACtert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H]2CCC[C@H]12
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)20-16-13-21(17-11-7-10-15(16)17)12-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,20,22)/t15-,16+,17-/m1/s1
InChIKeyBHZBLFOEUQUTHF-IXDOHACOSA-N
MW316.44 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate

tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate (PubChem CID 139740906) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
PubChem CID139740906
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H]2CCC[C@H]12
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)20-16-13-21(17-11-7-10-15(16)17)12-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,20,22)/t15-,16+,17-/m1/s1
InChIKeyBHZBLFOEUQUTHF-IXDOHACOSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[(2R,3R,4R)-1-benzyl-2,3-dimethylpiperidin-4-yl]carbamate
CID 124526422
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate (CID 139740906) is tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H]2CCC[C@H]12.
What is the InChIKey of tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate?
The InChIKey is BHZBLFOEUQUTHF-IXDOHACOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)20-16-13-21(17-11-7-10-15(16)17)12-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,20,22)/t15-,16+,17-/m1/s1.
What are the key properties of tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate?
tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate has a molecular weight of 316.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate is sourced from PubChem (CID 139740906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).