tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate

C16H24N2O4 — CID 90779179

IUPACtert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate
SMILESCCC(CN)N(C(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O4/c1-5-11(9-17)18(15(19)22-16(2,3)4)12-6-7-13-14(8-12)21-10-20-13/h6-8,11H,5,9-10,17H2,1-4H3
InChIKeyGMHBSUAWBBHSLB-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate

tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 90779179) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID90779179
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate
SMILESCCC(CN)N(C(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O4/c1-5-11(9-17)18(15(19)22-16(2,3)4)12-6-7-13-14(8-12)21-10-20-13/h6-8,11H,5,9-10,17H2,1-4H3
InChIKeyGMHBSUAWBBHSLB-UHFFFAOYSA-N
XLogP2.89
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate
CID 57212022
2-N-(1,3-benzodioxol-5-yl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138004
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate
CID 139677510
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
CID 139602950
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119606927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate (CID 90779179) is tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate is CCC(CN)N(C(=O)OC(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is GMHBSUAWBBHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-11(9-17)18(15(19)22-16(2,3)4)12-6-7-13-14(8-12)21-10-20-13/h6-8,11H,5,9-10,17H2,1-4H3.
What are the key properties of tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate?
tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 308.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 90779179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).