tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate

C20H28N2O5 — CID 71886715

IUPACtert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-15-8-6-4-5-7-14(15)21-18(23)13-9-10-16-17(11-13)26-12-25-16/h9-11,14-15H,4-8,12H2,1-3H3,(H,21,23)(H,22,24)/t14-,15-/m1/s1
InChIKeyKAZCLJCZHUEZBG-HUUCEWRRSA-N
MW376.45 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate

tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate (PubChem CID 71886715) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
PubChem CID71886715
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-15-8-6-4-5-7-14(15)21-18(23)13-9-10-16-17(11-13)26-12-25-16/h9-11,14-15H,4-8,12H2,1-3H3,(H,21,23)(H,22,24)/t14-,15-/m1/s1
InChIKeyKAZCLJCZHUEZBG-HUUCEWRRSA-N
XLogP3.37
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25162668
N-[(2R,3S)-2-cyclohexyl-6-oxopiperidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 92571774
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 18403991
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
CID 71886712
N-(2-aminocyclopentyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63251687
N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4055032
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 124866470
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 154567269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate (CID 71886715) is tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate?
The InChIKey is KAZCLJCZHUEZBG-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-15-8-6-4-5-7-14(15)21-18(23)13-9-10-16-17(11-13)26-12-25-16/h9-11,14-15H,4-8,12H2,1-3H3,(H,21,23)(H,22,24)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate?
tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate has a molecular weight of 376.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate is sourced from PubChem (CID 71886715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).