benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate

C23H28N2O6 — CID 563810

IUPACbenzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC1(C)OC(CNC(=O)OCc2ccccc2)C(CNC(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H28N2O6/c1-23(2)30-19(13-24-21(26)28-15-17-9-5-3-6-10-17)20(31-23)14-25-22(27)29-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWVNPYPRVKHAIFT-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.36
Rot. Bonds8

About benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate

benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate (PubChem CID 563810) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
PubChem CID563810
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namebenzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC1(C)OC(CNC(=O)OCc2ccccc2)C(CNC(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H28N2O6/c1-23(2)30-19(13-24-21(26)28-15-17-9-5-3-6-10-17)20(31-23)14-25-22(27)29-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWVNPYPRVKHAIFT-UHFFFAOYSA-N
XLogP3.36
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-[(2,2,3-trimethylcyclopropyl)methyl]carbamate
CID 71102274
trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid
CID 167717134
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 11713361
benzyl N-[[(2S)-6,6-dimethylmorpholin-2-yl]methyl]carbamate
CID 154726666
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate (CID 563810) is benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate is CC1(C)OC(CNC(=O)OCc2ccccc2)C(CNC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate?
The InChIKey is WVNPYPRVKHAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-23(2)30-19(13-24-21(26)28-15-17-9-5-3-6-10-17)20(31-23)14-25-22(27)29-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate?
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate is sourced from PubChem (CID 563810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).