tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate

C17H33N3O2 — CID 102730168

IUPACtert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CN)N1CCCC2CCCC21
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)19-10-9-14(12-18)20-11-5-7-13-6-4-8-15(13)20/h13-15H,4-12,18H2,1-3H3,(H,19,21)
InChIKeyLVQGQCGXKWRTDA-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate

tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate (PubChem CID 102730168) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate
PubChem CID102730168
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CN)N1CCCC2CCCC21
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)19-10-9-14(12-18)20-11-5-7-13-6-4-8-15(13)20/h13-15H,4-12,18H2,1-3H3,(H,19,21)
InChIKeyLVQGQCGXKWRTDA-UHFFFAOYSA-N
XLogP2.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate
CID 102730006
tert-butyl N-(4-amino-3-piperidin-1-ylbutyl)carbamate
CID 102729464
tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate
CID 102730293
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-N-propylbutanamide
CID 66429305
tert-butyl N-[4-amino-3-(2,3,5-trimethylpiperidin-1-yl)butyl]carbamate
CID 102730533
tert-butyl N-[4-amino-3-(4-cyclopropylpiperazin-1-yl)butyl]carbamate
CID 102729770
tert-butyl N-[4-amino-3-[3-(diethylamino)pyrrolidin-1-yl]butyl]carbamate
CID 102730052
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-N-methylbutanamide
CID 66428846
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)heptan-1-amine
CID 65319223
tert-butyl N-[4-amino-3-(3-methylsulfonylthiomorpholin-4-yl)butyl]carbamate
CID 102730289
tert-butyl N-[4-amino-3-(cyclopentylamino)butyl]carbamate
CID 102730201
tert-butyl N-[4-amino-3-[methyl-(1-methylpiperidin-3-yl)amino]butyl]carbamate
CID 102729991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate (CID 102730168) is tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate is CC(C)(C)OC(=O)NCCC(CN)N1CCCC2CCCC21.
What is the InChIKey of tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate?
The InChIKey is LVQGQCGXKWRTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)19-10-9-14(12-18)20-11-5-7-13-6-4-8-15(13)20/h13-15H,4-12,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate?
tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate has a molecular weight of 311.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-aminobutyl]carbamate is sourced from PubChem (CID 102730168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).