tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate

C26H33N3O4 — CID 123318563

IUPACtert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cn1
InChIInChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-23-10-9-19(14-27-23)22(30)17-29-15-20-12-26(32,13-21(20)16-29)11-18-7-5-4-6-8-18/h4-10,14,20-21,32H,11-13,15-17H2,1-3H3,(H,27,28,31)
InChIKeyUGTLUJMGNKSDMI-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate (PubChem CID 123318563) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate
PubChem CID123318563
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cn1
InChIInChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-23-10-9-19(14-27-23)22(30)17-29-15-20-12-26(32,13-21(20)16-29)11-18-7-5-4-6-8-18/h4-10,14,20-21,32H,11-13,15-17H2,1-3H3,(H,27,28,31)
InChIKeyUGTLUJMGNKSDMI-UHFFFAOYSA-N
XLogP3.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
N-[5-[2-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-2-pyridinyl]acetamide
CID 144818980
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 123414662
tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455618
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
tert-butyl N-[(2S)-6-phenacyl-6-azaspiro[2.5]octan-2-yl]carbamate
CID 140937019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate (CID 123318563) is tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cn1.
What is the InChIKey of tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate?
The InChIKey is UGTLUJMGNKSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-23-10-9-19(14-27-23)22(30)17-29-15-20-12-26(32,13-21(20)16-29)11-18-7-5-4-6-8-18/h4-10,14,20-21,32H,11-13,15-17H2,1-3H3,(H,27,28,31).
What are the key properties of tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 123318563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).