tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate

C22H26N2O5 — CID 35075309

IUPACtert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
SMILESC[C@@H](NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5/c1-14(16-7-10-18-19(12-16)28-13-27-18)23-20(25)11-15-5-8-17(9-6-15)24-21(26)29-22(2,3)4/h5-10,12,14H,11,13H2,1-4H3,(H,23,25)(H,24,26)/t14-/m1/s1
InChIKeyWKRSXNXQZCAEOA-CQSZACIVSA-N
MW398.46 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 35075309) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
PubChem CID35075309
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
SMILESC[C@@H](NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5/c1-14(16-7-10-18-19(12-16)28-13-27-18)23-20(25)11-15-5-8-17(9-6-15)24-21(26)29-22(2,3)4/h5-10,12,14H,11,13H2,1-4H3,(H,23,25)(H,24,26)/t14-/m1/s1
InChIKeyWKRSXNXQZCAEOA-CQSZACIVSA-N
XLogP4.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate with MolForge

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate (CID 35075309) is tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate is C[C@@H](NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is WKRSXNXQZCAEOA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(16-7-10-18-19(12-16)28-13-27-18)23-20(25)11-15-5-8-17(9-6-15)24-21(26)29-22(2,3)4/h5-10,12,14H,11,13H2,1-4H3,(H,23,25)(H,24,26)/t14-/m1/s1.
What are the key properties of tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 35075309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).