(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate

C19H28N2O4 — CID 174306600

IUPAC(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate
SMILESCONc1ccc(OC(=O)OC2(C)CC3CC(C)CC(N)(C3)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-13-8-14-10-18(2,12-19(20,9-13)11-14)25-17(22)24-16-6-4-15(5-7-16)21-23-3/h4-7,13-14,21H,8-12,20H2,1-3H3
InChIKeyCRMWIBXQJWJAGE-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.86
Rot. Bonds4

About (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate

(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate (PubChem CID 174306600) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate.

Molecular Properties

Compound Name(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate
PubChem CID174306600
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate
SMILESCONc1ccc(OC(=O)OC2(C)CC3CC(C)CC(N)(C3)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-13-8-14-10-18(2,12-19(20,9-13)11-14)25-17(22)24-16-6-4-15(5-7-16)21-23-3/h4-7,13-14,21H,8-12,20H2,1-3H3
InChIKeyCRMWIBXQJWJAGE-UHFFFAOYSA-N
XLogP3.86
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate?
The IUPAC name of (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate (CID 174306600) is (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate.
What is the SMILES notation for (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate?
The canonical SMILES for (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate is CONc1ccc(OC(=O)OC2(C)CC3CC(C)CC(N)(C3)C2)cc1.
What is the InChIKey of (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate?
The InChIKey is CRMWIBXQJWJAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13-8-14-10-18(2,12-19(20,9-13)11-14)25-17(22)24-16-6-4-15(5-7-16)21-23-3/h4-7,13-14,21H,8-12,20H2,1-3H3.
What are the key properties of (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate?
(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate has a molecular weight of 348.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate is sourced from PubChem (CID 174306600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).