tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate

C17H26N2O4 — CID 71187789

IUPACtert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate
SMILESCCC(Cc1ccc2c(c1)OC(CN)O2)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-12(19-16(20)23-17(2,3)4)8-11-6-7-13-14(9-11)22-15(10-18)21-13/h6-7,9,12,15H,5,8,10,18H2,1-4H3,(H,19,20)
InChIKeyMDJDHLMBDZMIQM-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate

tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate (PubChem CID 71187789) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate
PubChem CID71187789
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate
SMILESCCC(Cc1ccc2c(c1)OC(CN)O2)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-12(19-16(20)23-17(2,3)4)8-11-6-7-13-14(9-11)22-15(10-18)21-13/h6-7,9,12,15H,5,8,10,18H2,1-4H3,(H,19,20)
InChIKeyMDJDHLMBDZMIQM-UHFFFAOYSA-N
XLogP2.59
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate (CID 71187789) is tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate is CCC(Cc1ccc2c(c1)OC(CN)O2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate?
The InChIKey is MDJDHLMBDZMIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-12(19-16(20)23-17(2,3)4)8-11-6-7-13-14(9-11)22-15(10-18)21-13/h6-7,9,12,15H,5,8,10,18H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate?
tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71187789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).