benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate

C22H33NO6 — CID 146167661

IUPACbenzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate
SMILESCCOC(CN(C(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2)OCC
InChIInChI=1S/C22H33NO6/c1-3-25-20(26-4-2)16-23(21(24)27-17-18-8-6-5-7-9-18)19-10-12-22(13-11-19)28-14-15-29-22/h5-9,19-20H,3-4,10-17H2,1-2H3
InChIKeyQRWBESXASSVHFZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.71
Rot. Bonds9

About benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate

benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate (PubChem CID 146167661) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate
PubChem CID146167661
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Namebenzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate
SMILESCCOC(CN(C(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2)OCC
InChIInChI=1S/C22H33NO6/c1-3-25-20(26-4-2)16-23(21(24)27-17-18-8-6-5-7-9-18)19-10-12-22(13-11-19)28-14-15-29-22/h5-9,19-20H,3-4,10-17H2,1-2H3
InChIKeyQRWBESXASSVHFZ-UHFFFAOYSA-N
XLogP3.71
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520
benzyl N-ethyl-N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]carbamate
CID 96553859
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate?
The IUPAC name of benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate (CID 146167661) is benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate.
What is the SMILES notation for benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate?
The canonical SMILES for benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate is CCOC(CN(C(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2)OCC.
What is the InChIKey of benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate?
The InChIKey is QRWBESXASSVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-3-25-20(26-4-2)16-23(21(24)27-17-18-8-6-5-7-9-18)19-10-12-22(13-11-19)28-14-15-29-22/h5-9,19-20H,3-4,10-17H2,1-2H3.
What are the key properties of benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate?
benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate has a molecular weight of 407.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate is sourced from PubChem (CID 146167661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).