tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate

C21H32N2O2 — CID 138455618

IUPACtert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)22-15-21(4)10-17-13-23(14-18(17)11-21)12-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,22,24)/t17-,18+,21?
InChIKeyLJPMLZILWGOUDL-HTZLVSCSSA-N
MW344.50 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate

tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate (PubChem CID 138455618) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
PubChem CID138455618
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)22-15-21(4)10-17-13-23(14-18(17)11-21)12-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,22,24)/t17-,18+,21?
InChIKeyLJPMLZILWGOUDL-HTZLVSCSSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
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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
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tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate (CID 138455618) is tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate?
The InChIKey is LJPMLZILWGOUDL-HTZLVSCSSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)22-15-21(4)10-17-13-23(14-18(17)11-21)12-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,22,24)/t17-,18+,21?.
What are the key properties of tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate?
tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate has a molecular weight of 344.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate is sourced from PubChem (CID 138455618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).