(1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

C17H24N2O3 — CID 70777875

IUPAC(1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)cc1
InChIInChI=1S/C17H24N2O3/c1-12-2-4-13(5-3-12)11-18-16(22)19-8-6-17(7-9-19)14(20)10-15(17)21/h2-5,14-15,20-21H,6-11H2,1H3,(H,18,22)/t14-,15+
InChIKeyDIZMYBKYUYDLSG-GASCZTMLSA-N
MW304.39 g/mol
LogP1.41
Rot. Bonds2

About (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

(1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 70777875) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name(1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
PubChem CID70777875
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)cc1
InChIInChI=1S/C17H24N2O3/c1-12-2-4-13(5-3-12)11-18-16(22)19-8-6-17(7-9-19)14(20)10-15(17)21/h2-5,14-15,20-21H,6-11H2,1H3,(H,18,22)/t14-,15+
InChIKeyDIZMYBKYUYDLSG-GASCZTMLSA-N
XLogP1.41
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide (CID 70777875) is (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide is Cc1ccc(CNC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)cc1.
What is the InChIKey of (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
The InChIKey is DIZMYBKYUYDLSG-GASCZTMLSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-2-4-13(5-3-12)11-18-16(22)19-8-6-17(7-9-19)14(20)10-15(17)21/h2-5,14-15,20-21H,6-11H2,1H3,(H,18,22)/t14-,15+.
What are the key properties of (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
(1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 70777875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).