benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C18H25NO2 — CID 58143112

IUPACbenzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESNC1C(C(=O)OCc2ccccc2)CCC2CCCCC21
InChIInChI=1S/C18H25NO2/c19-17-15-9-5-4-8-14(15)10-11-16(17)18(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12,19H2
InChIKeyBVJVNZRADRXEQK-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.27
Rot. Bonds3

About benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 58143112) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID58143112
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namebenzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESNC1C(C(=O)OCc2ccccc2)CCC2CCCCC21
InChIInChI=1S/C18H25NO2/c19-17-15-9-5-4-8-14(15)10-11-16(17)18(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12,19H2
InChIKeyBVJVNZRADRXEQK-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 58143112) is benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is NC1C(C(=O)OCc2ccccc2)CCC2CCCCC21.
What is the InChIKey of benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is BVJVNZRADRXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c19-17-15-9-5-4-8-14(15)10-11-16(17)18(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12,19H2.
What are the key properties of benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 58143112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).