tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate

C22H35NO5 — CID 89477897

IUPACtert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
SMILESCCOC(OCC)C1(N(Cc2ccccc2)C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C22H35NO5/c1-6-26-19(27-7-2)22(13-15-25-16-14-22)23(20(24)28-21(3,4)5)17-18-11-9-8-10-12-18/h8-12,19H,6-7,13-17H2,1-5H3
InChIKeyJVPADGSZWYANKE-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.37
Rot. Bonds8

About tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate

tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate (PubChem CID 89477897) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
PubChem CID89477897
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nametert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
SMILESCCOC(OCC)C1(N(Cc2ccccc2)C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C22H35NO5/c1-6-26-19(27-7-2)22(13-15-25-16-14-22)23(20(24)28-21(3,4)5)17-18-11-9-8-10-12-18/h8-12,19H,6-7,13-17H2,1-5H3
InChIKeyJVPADGSZWYANKE-UHFFFAOYSA-N
XLogP4.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 54080380
tert-butyl N-benzyl-N-formylcarbamate
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tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
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2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
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tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
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tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 175777297
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
CID 146204048
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate (CID 89477897) is tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate is CCOC(OCC)C1(N(Cc2ccccc2)C(=O)OC(C)(C)C)CCOCC1.
What is the InChIKey of tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate?
The InChIKey is JVPADGSZWYANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-6-26-19(27-7-2)22(13-15-25-16-14-22)23(20(24)28-21(3,4)5)17-18-11-9-8-10-12-18/h8-12,19H,6-7,13-17H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate?
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate has a molecular weight of 393.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate is sourced from PubChem (CID 89477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).