benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate

C18H25N3O3 — CID 138622025

IUPACbenzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
SMILESCN1CCCN([C@H]2CCCN(C(=O)OCc3ccccc3)C2)C1=O
InChIInChI=1S/C18H25N3O3/c1-19-10-6-12-21(17(19)22)16-9-5-11-20(13-16)18(23)24-14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3/t16-/m0/s1
InChIKeyAXMYSDYJRSWRRN-INIZCTEOSA-N
MW331.42 g/mol
LogP2.55
Rot. Bonds3

About benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate

benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate (PubChem CID 138622025) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
PubChem CID138622025
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namebenzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
SMILESCN1CCCN([C@H]2CCCN(C(=O)OCc3ccccc3)C2)C1=O
InChIInChI=1S/C18H25N3O3/c1-19-10-6-12-21(17(19)22)16-9-5-11-20(13-16)18(23)24-14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3/t16-/m0/s1
InChIKeyAXMYSDYJRSWRRN-INIZCTEOSA-N
XLogP2.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 144599174
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CID 45072221
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate (CID 138622025) is benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate is CN1CCCN([C@H]2CCCN(C(=O)OCc3ccccc3)C2)C1=O.
What is the InChIKey of benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate?
The InChIKey is AXMYSDYJRSWRRN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19-10-6-12-21(17(19)22)16-9-5-11-20(13-16)18(23)24-14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate?
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138622025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).