tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C18H29NO3 — CID 171973410

IUPACtert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CC3CCCC3)CC1COC2
InChIInChI=1S/C18H29NO3/c1-18(2,3)22-17(20)19-15-9-14(8-13-6-4-5-7-13)10-16(19)12-21-11-15/h9,13,15-16H,4-8,10-12H2,1-3H3
InChIKeyDFWCBVVVWJCESA-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973410) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973410
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CC3CCCC3)CC1COC2
InChIInChI=1S/C18H29NO3/c1-18(2,3)22-17(20)19-15-9-14(8-13-6-4-5-7-13)10-16(19)12-21-11-15/h9,13,15-16H,4-8,10-12H2,1-3H3
InChIKeyDFWCBVVVWJCESA-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970482
tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972658
tert-butyl 7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171975221
tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970644
tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968905
tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968527
tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972722
tert-butyl (1S,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 99866949
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973410) is tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CC3CCCC3)CC1COC2.
What is the InChIKey of tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is DFWCBVVVWJCESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-18(2,3)22-17(20)19-15-9-14(8-13-6-4-5-7-13)10-16(19)12-21-11-15/h9,13,15-16H,4-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).