[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate

C16H17N3O5 — CID 91560358

IUPAC[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate
SMILESN#Cc1ccccc1CN1C(=O)OC2(CCCCC2)N1OC(=O)O
InChIInChI=1S/C16H17N3O5/c17-10-12-6-2-3-7-13(12)11-18-14(20)23-16(8-4-1-5-9-16)19(18)24-15(21)22/h2-3,6-7H,1,4-5,8-9,11H2,(H,21,22)
InChIKeyVKKSJEOMJQZLQA-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.00
Rot. Bonds3

About [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate

[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate (PubChem CID 91560358) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate
PubChem CID91560358
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate
SMILESN#Cc1ccccc1CN1C(=O)OC2(CCCCC2)N1OC(=O)O
InChIInChI=1S/C16H17N3O5/c17-10-12-6-2-3-7-13(12)11-18-14(20)23-16(8-4-1-5-9-16)19(18)24-15(21)22/h2-3,6-7H,1,4-5,8-9,11H2,(H,21,22)
InChIKeyVKKSJEOMJQZLQA-UHFFFAOYSA-N
XLogP3.00
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137345347
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43165255
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 3984831
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-[[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]methyl]benzonitrile
CID 95711129
2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074383

Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate?
The IUPAC name of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate (CID 91560358) is [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate is N#Cc1ccccc1CN1C(=O)OC2(CCCCC2)N1OC(=O)O.
What is the InChIKey of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate?
The InChIKey is VKKSJEOMJQZLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c17-10-12-6-2-3-7-13(12)11-18-14(20)23-16(8-4-1-5-9-16)19(18)24-15(21)22/h2-3,6-7H,1,4-5,8-9,11H2,(H,21,22).
What are the key properties of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate?
[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate has a molecular weight of 331.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate is sourced from PubChem (CID 91560358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).