2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide

C16H29N3O2 — CID 145452975

IUPAC2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide
SMILESCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-11(20)17-9-12-7-13-5-6-14(8-12)19(13)10-15(21)18-16(2,3)4/h12-14H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t12?,13-,14+
InChIKeyHNMGGOJRFKSHPK-AGUYFDCRSA-N
MW295.43 g/mol
LogP1.28
Rot. Bonds4

About 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide

2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide (PubChem CID 145452975) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide
PubChem CID145452975
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide
SMILESCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-11(20)17-9-12-7-13-5-6-14(8-12)19(13)10-15(21)18-16(2,3)4/h12-14H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t12?,13-,14+
InChIKeyHNMGGOJRFKSHPK-AGUYFDCRSA-N
XLogP1.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide (CID 145452975) is 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide is CC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C.
What is the InChIKey of 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide?
The InChIKey is HNMGGOJRFKSHPK-AGUYFDCRSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-11(20)17-9-12-7-13-5-6-14(8-12)19(13)10-15(21)18-16(2,3)4/h12-14H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t12?,13-,14+.
What are the key properties of 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide?
2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide has a molecular weight of 295.43 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(acetamidomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-N-tert-butylacetamide is sourced from PubChem (CID 145452975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).