benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate

C18H25NO2 — CID 174258999

IUPACbenzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)N1C2CCCC1CCC2
InChIInChI=1S/C18H25NO2/c1-14(18(20)21-13-15-7-3-2-4-8-15)19-16-9-5-10-17(19)12-6-11-16/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3
InChIKeyNKKBHUMGSHKWFJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.53
Rot. Bonds4

About benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate

benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate (PubChem CID 174258999) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
PubChem CID174258999
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namebenzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)N1C2CCCC1CCC2
InChIInChI=1S/C18H25NO2/c1-14(18(20)21-13-15-7-3-2-4-8-15)19-16-9-5-10-17(19)12-6-11-16/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3
InChIKeyNKKBHUMGSHKWFJ-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2-(2-propan-2-yl-2,7-diazabicyclo[4.2.0]octan-7-yl)propanoate
CID 146289764
benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
CID 23322536
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate?
The IUPAC name of benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate (CID 174258999) is benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate.
What is the SMILES notation for benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate?
The canonical SMILES for benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate is CC(C(=O)OCc1ccccc1)N1C2CCCC1CCC2.
What is the InChIKey of benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate?
The InChIKey is NKKBHUMGSHKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(18(20)21-13-15-7-3-2-4-8-15)19-16-9-5-10-17(19)12-6-11-16/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3.
What are the key properties of benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate?
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate has a molecular weight of 287.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate is sourced from PubChem (CID 174258999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).