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

C19H28N2O3 — CID 18507079

IUPACtert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(NCc1ccccc1)C2
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-16-9-15(10-17(21)13-23-12-16)20-11-14-7-5-4-6-8-14/h4-8,15-17,20H,9-13H2,1-3H3
InChIKeyWPJPWNJPBYYOOJ-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.94
Rot. Bonds3

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

tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 18507079) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID18507079
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(NCc1ccccc1)C2
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-16-9-15(10-17(21)13-23-12-16)20-11-14-7-5-4-6-8-14/h4-8,15-17,20H,9-13H2,1-3H3
InChIKeyWPJPWNJPBYYOOJ-UHFFFAOYSA-N
XLogP2.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
1-Benzyl-4-(N-Boc-amino) piperidine
CID 4438618
CID 163322275
CID 163322275
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
CID 118745398
tert-butyl N-[(2R,3S)-3-hydroxy-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
CID 171354108
tert-Butyl 4-(benzylamino)piperidine-1-carboxylate hydrochloride
CID 44119156
8-Benzyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 82384230
(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one
CID 134817770
tert-butyl (2R)-2-[4-(trifluoromethyl)phenyl]-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 124248877
4-[benzyl(methyl)amino]-N-ethyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919101
4-[Benzyl(methyl)amino]-N-(propan-2-YL)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919102
(R)-4-(2-hydroxy-1-phenyl-ethylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 10829535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 18507079) is tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(NCc1ccccc1)C2.
What is the InChIKey of tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WPJPWNJPBYYOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-16-9-15(10-17(21)13-23-12-16)20-11-14-7-5-4-6-8-14/h4-8,15-17,20H,9-13H2,1-3H3.
What are the key properties of tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 18507079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).