tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol

C32H52N4O7 — CID 161468065

IUPACtert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol
SMILESCC(C)(C)OC(=O)N1C2CCC1[C@H](N)C2.CC(C)(C)OC(=O)N1C2CCC1[C@H](NC(=O)OCc1ccccc1)C2.CCO
InChIInChI=1S/C19H26N2O4.C11H20N2O2.C2H6O/c1-19(2,3)25-18(23)21-14-9-10-16(21)15(11-14)20-17(22)24-12-13-7-5-4-6-8-13;1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7;1-2-3/h4-8,14-16H,9-12H2,1-3H3,(H,20,22);7-9H,4-6,12H2,1-3H3;3H,2H2,1H3/t14?,15-,16?;7?,8-,9?;/m11./s1
InChIKeyWCRWXGWQLAAPGK-KHUDELGISA-N
MW604.79 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol

tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol (PubChem CID 161468065) has the molecular formula C32H52N4O7 and a molecular weight of 604.79 g/mol. Its IUPAC name is tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol.

Molecular Properties

Compound Nametert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol
PubChem CID161468065
Molecular FormulaC32H52N4O7
Molecular Weight604.79 g/mol
Exact Mass604.38
IUPAC Nametert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol
SMILESCC(C)(C)OC(=O)N1C2CCC1[C@H](N)C2.CC(C)(C)OC(=O)N1C2CCC1[C@H](NC(=O)OCc1ccccc1)C2.CCO
InChIInChI=1S/C19H26N2O4.C11H20N2O2.C2H6O/c1-19(2,3)25-18(23)21-14-9-10-16(21)15(11-14)20-17(22)24-12-13-7-5-4-6-8-13;1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7;1-2-3/h4-8,14-16H,9-12H2,1-3H3,(H,20,22);7-9H,4-6,12H2,1-3H3;3H,2H2,1H3/t14?,15-,16?;7?,8-,9?;/m11./s1
InChIKeyWCRWXGWQLAAPGK-KHUDELGISA-N
XLogP4.94
TPSA143.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.79
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol?
The IUPAC name of tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol (CID 161468065) is tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol.
What is the SMILES notation for tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol?
The canonical SMILES for tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol is CC(C)(C)OC(=O)N1C2CCC1[C@H](N)C2.CC(C)(C)OC(=O)N1C2CCC1[C@H](NC(=O)OCc1ccccc1)C2.CCO.
What is the InChIKey of tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol?
The InChIKey is WCRWXGWQLAAPGK-KHUDELGISA-N. The full InChI is InChI=1S/C19H26N2O4.C11H20N2O2.C2H6O/c1-19(2,3)25-18(23)21-14-9-10-16(21)15(11-14)20-17(22)24-12-13-7-5-4-6-8-13;1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7;1-2-3/h4-8,14-16H,9-12H2,1-3H3,(H,20,22);7-9H,4-6,12H2,1-3H3;3H,2H2,1H3/t14?,15-,16?;7?,8-,9?;/m11./s1.
What are the key properties of tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol?
tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol has a molecular weight of 604.79 g/mol, XLogP of 4.94, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol is sourced from PubChem (CID 161468065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).