N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide

C21H39N3O2 — CID 130191211

IUPACN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C21H39N3O2/c1-20(2,3)10-9-18(25)22-13-15-11-16-7-8-17(12-15)24(16)14-19(26)23-21(4,5)6/h15-17H,7-14H2,1-6H3,(H,22,25)(H,23,26)/t15?,16-,17+
InChIKeyVUCDHQVJCARHPS-ALOPSCKCSA-N
MW365.56 g/mol
LogP3.09
Rot. Bonds6

About N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide

N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide (PubChem CID 130191211) has the molecular formula C21H39N3O2 and a molecular weight of 365.56 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide
PubChem CID130191211
Molecular FormulaC21H39N3O2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C21H39N3O2/c1-20(2,3)10-9-18(25)22-13-15-11-16-7-8-17(12-15)24(16)14-19(26)23-21(4,5)6/h15-17H,7-14H2,1-6H3,(H,22,25)(H,23,26)/t15?,16-,17+
InChIKeyVUCDHQVJCARHPS-ALOPSCKCSA-N
XLogP3.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide?
The IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide (CID 130191211) is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide?
The canonical SMILES for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide is CC(C)(C)CCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C.
What is the InChIKey of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide?
The InChIKey is VUCDHQVJCARHPS-ALOPSCKCSA-N. The full InChI is InChI=1S/C21H39N3O2/c1-20(2,3)10-9-18(25)22-13-15-11-16-7-8-17(12-15)24(16)14-19(26)23-21(4,5)6/h15-17H,7-14H2,1-6H3,(H,22,25)(H,23,26)/t15?,16-,17+.
What are the key properties of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide?
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide has a molecular weight of 365.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 130191211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).