benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C15H20N2O3 — CID 101039813

IUPACbenzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2CNC(O)[C@@H](C2)C1
InChIInChI=1S/C15H20N2O3/c18-14-13-6-12(7-16-14)8-17(9-13)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-14,16,18H,6-10H2/t12-,13-,14?/m0/s1
InChIKeyWFTLKLKYMCNXQJ-RFHHWMCGSA-N
MW276.34 g/mol
LogP1.18
Rot. Bonds2

About benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 101039813) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID101039813
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namebenzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2CNC(O)[C@@H](C2)C1
InChIInChI=1S/C15H20N2O3/c18-14-13-6-12(7-16-14)8-17(9-13)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-14,16,18H,6-10H2/t12-,13-,14?/m0/s1
InChIKeyWFTLKLKYMCNXQJ-RFHHWMCGSA-N
XLogP1.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Cbz-aminopiperidine
CID 1514304
5-(Z-Amino)-1-pentanol
CID 4072414
Carbamic acid, (6-hydroxyhexyl)-, phenylmethyl ester
CID 4184071
2-Hydroxy-piperidine-1-carboxylic acid benzyl ester
CID 10704905
3-Aminomethyl-1-N-Cbz-piperidine
CID 2756488
Benzyl 4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 13971210
4-Aminomethyl-1-N-Cbz-piperidine
CID 21955499
Benzyl 4-(aminomethyl)piperidine-1-carboxylate hydrochloride
CID 44784927
Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2776577
Benzyl (3R,5S)-3,5-bis(hydroxymethyl)piperidine-1-carboxylate
CID 10802631
Benzyl (piperidin-4-ylmethyl)carbamate
CID 14809798
Piperidin-3-ylmethyl-carbamic acid benzyl ester
CID 21104689

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 101039813) is benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2CNC(O)[C@@H](C2)C1.
What is the InChIKey of benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is WFTLKLKYMCNXQJ-RFHHWMCGSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14-13-6-12(7-16-14)8-17(9-13)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-14,16,18H,6-10H2/t12-,13-,14?/m0/s1.
What are the key properties of benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 101039813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).