tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H29NO4 — CID 171938788

IUPACtert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)C1CCCC1)C2
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-14-8-13(9-15(19)11-22-10-14)16(20)12-6-4-5-7-12/h12-15H,4-11H2,1-3H3
InChIKeySEWLYURYTUVIRZ-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938788) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938788
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)C1CCCC1)C2
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-14-8-13(9-15(19)11-22-10-14)16(20)12-6-4-5-7-12/h12-15H,4-11H2,1-3H3
InChIKeySEWLYURYTUVIRZ-UHFFFAOYSA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 122411578
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
tert-butyl 7-(3-ethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938011
tert-butyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938642
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964963
tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943716
tert-butyl 7-[3-(2-ethoxyethoxy)propanoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938788) is tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)C1CCCC1)C2.
What is the InChIKey of tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is SEWLYURYTUVIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-14-8-13(9-15(19)11-22-10-14)16(20)12-6-4-5-7-12/h12-15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).