benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate

C21H26N2O6 — CID 160783198

IUPACbenzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate
SMILESO=C(NC(C(=O)CC1CCCCNC(=O)C1=O)C1COC1)OCc1ccccc1
InChIInChI=1S/C21H26N2O6/c24-17(10-15-8-4-5-9-22-20(26)19(15)25)18(16-12-28-13-16)23-21(27)29-11-14-6-2-1-3-7-14/h1-3,6-7,15-16,18H,4-5,8-13H2,(H,22,26)(H,23,27)
InChIKeySAVVNCSRHDYGAO-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.37
Rot. Bonds7

About benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate

benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate (PubChem CID 160783198) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate
PubChem CID160783198
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namebenzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate
SMILESO=C(NC(C(=O)CC1CCCCNC(=O)C1=O)C1COC1)OCc1ccccc1
InChIInChI=1S/C21H26N2O6/c24-17(10-15-8-4-5-9-22-20(26)19(15)25)18(16-12-28-13-16)23-21(27)29-11-14-6-2-1-3-7-14/h1-3,6-7,15-16,18H,4-5,8-13H2,(H,22,26)(H,23,27)
InChIKeySAVVNCSRHDYGAO-UHFFFAOYSA-N
XLogP1.37
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate 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

benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate
CID 158258647
benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-5-yl)-2-oxopropyl]carbamate
CID 160610848
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
benzyl N-[3-(2,3-dioxoazepan-4-yl)-2-oxo-1-(1,3-thiazol-5-yl)propyl]carbamate
CID 148784506
benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 159047921
benzyl N-[1-(5,6-dioxo-12-thia-4,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147344240
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydrothieno[3,4-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 152807149
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate (CID 160783198) is benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate is O=C(NC(C(=O)CC1CCCCNC(=O)C1=O)C1COC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate?
The InChIKey is SAVVNCSRHDYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c24-17(10-15-8-4-5-9-22-20(26)19(15)25)18(16-12-28-13-16)23-21(27)29-11-14-6-2-1-3-7-14/h1-3,6-7,15-16,18H,4-5,8-13H2,(H,22,26)(H,23,27).
What are the key properties of benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate?
benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate has a molecular weight of 402.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate is sourced from PubChem (CID 160783198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).