tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate

C16H22N2O5 — CID 107238105

IUPACtert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)18-11-5-10(11)17-7-9-4-13-14(6-12(9)19)22-8-21-13/h4,6,10-11,17,19H,5,7-8H2,1-3H3,(H,18,20)
InChIKeySCYTURGSOCZNCC-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate

tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate (PubChem CID 107238105) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate
PubChem CID107238105
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)18-11-5-10(11)17-7-9-4-13-14(6-12(9)19)22-8-21-13/h4,6,10-11,17,19H,5,7-8H2,1-3H3,(H,18,20)
InChIKeySCYTURGSOCZNCC-UHFFFAOYSA-N
XLogP1.88
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
CID 107237244
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237605
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
tert-butyl N-[2-[(2-bromo-4-methylphenyl)methylamino]cyclopropyl]carbamate
CID 107237817
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255
tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238273
tert-butyl N-[2-[(5-tert-butylthiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate (CID 107238105) is tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1NCc1cc2c(cc1O)OCO2.
What is the InChIKey of tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate?
The InChIKey is SCYTURGSOCZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)18-11-5-10(11)17-7-9-4-13-14(6-12(9)19)22-8-21-13/h4,6,10-11,17,19H,5,7-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate?
tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate is sourced from PubChem (CID 107238105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).