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

C22H29N3O2 — CID 100686143

IUPACtert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CN(Cc3cnc4ccccc4c3)C[C@@H]21
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)24-20-9-8-17-13-25(14-18(17)20)12-15-10-16-6-4-5-7-19(16)23-11-15/h4-7,10-11,17-18,20H,8-9,12-14H2,1-3H3,(H,24,26)/t17-,18-,20+/m0/s1
InChIKeyHIXYJQWLYQXPLW-CMKODMSKSA-N
MW367.49 g/mol
LogP3.97
Rot. Bonds3

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

tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (PubChem CID 100686143) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
PubChem CID100686143
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nametert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CN(Cc3cnc4ccccc4c3)C[C@@H]21
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)24-20-9-8-17-13-25(14-18(17)20)12-15-10-16-6-4-5-7-19(16)23-11-15/h4-7,10-11,17-18,20H,8-9,12-14H2,1-3H3,(H,24,26)/t17-,18-,20+/m0/s1
InChIKeyHIXYJQWLYQXPLW-CMKODMSKSA-N
XLogP3.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3aS,4R,6aR)-2-(furan-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895333
tert-butyl N-[(3aR,4S,6aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 129398618
tert-butyl N-[(3aR,4R,6aR)-2-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 129429197
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3aS,4R,6aR)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 99854546
tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
CID 124845023
tert-butyl N-[(3aS,4R,6aS)-2-[(5-cyanofuran-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 98888918
tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 66997254
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (CID 100686143) is tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CN(Cc3cnc4ccccc4c3)C[C@@H]21.
What is the InChIKey of tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The InChIKey is HIXYJQWLYQXPLW-CMKODMSKSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)24-20-9-8-17-13-25(14-18(17)20)12-15-10-16-6-4-5-7-19(16)23-11-15/h4-7,10-11,17-18,20H,8-9,12-14H2,1-3H3,(H,24,26)/t17-,18-,20+/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is sourced from PubChem (CID 100686143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).