3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride

C25H45ClN2O7 — CID 159973479

IUPAC3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride
SMILESC1NCC2CC12.CC(C)(C)OC(=O)N1CC2CC2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C10H17NO2.C10H18O5.C5H9N.ClH/c1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-2-6-3-5(1)4;/h7-8H,4-6H2,1-3H3;1-6H3;4-6H,1-3H2;1H
InChIKeyPDLZHSZDBLGFFU-UHFFFAOYSA-N
MW521.10 g/mol
LogP5.39
Rot. Bonds

About 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride

3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride (PubChem CID 159973479) has the molecular formula C25H45ClN2O7 and a molecular weight of 521.10 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride
PubChem CID159973479
Molecular FormulaC25H45ClN2O7
Molecular Weight521.10 g/mol
Exact Mass520.29
IUPAC Name3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride
SMILESC1NCC2CC12.CC(C)(C)OC(=O)N1CC2CC2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C10H17NO2.C10H18O5.C5H9N.ClH/c1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-2-6-3-5(1)4;/h7-8H,4-6H2,1-3H3;1-6H3;4-6H,1-3H2;1H
InChIKeyPDLZHSZDBLGFFU-UHFFFAOYSA-N
XLogP5.39
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride with MolForge

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Related Compounds

Tert-butyl 6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane;6-ethyl-3-azabicyclo[3.1.0]hexane
CID 144242506
tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 157095881
3-Azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 157350993
2-Azabicyclo[3.1.0]hexane;tert-butyl 2-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 157930409
potassium;tert-butyl (1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;hydride;hydrochloride
CID 163755199
tert-butyl ((1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-ylmethyl)carbamate
CID 176470015
CID 176470019
CID 176470019
(1R,5S,6S)-Tert-butyl 6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176470024
(1R,5S,6s)-tert-butyl 6-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176470152

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride?
The IUPAC name of 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride (CID 159973479) is 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride is C1NCC2CC12.CC(C)(C)OC(=O)N1CC2CC2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride?
The InChIKey is PDLZHSZDBLGFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C10H18O5.C5H9N.ClH/c1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-2-6-3-5(1)4;/h7-8H,4-6H2,1-3H3;1-6H3;4-6H,1-3H2;1H.
What are the key properties of 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride?
3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride has a molecular weight of 521.10 g/mol, XLogP of 5.39, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride is sourced from PubChem (CID 159973479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).