(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

C18H29NO4 — CID 927994

IUPAC(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCN(C)CCOC(=O)[C@@H]1CC2=C(C[C@@H]1C(=O)O)C(C)(C)CCC2
InChIInChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyPKMWXNTYYZTJQQ-UONOGXRCSA-N
MW323.43 g/mol
LogP2.71
Rot. Bonds5

About (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 927994) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID927994
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCN(C)CCOC(=O)[C@@H]1CC2=C(C[C@@H]1C(=O)O)C(C)(C)CCC2
InChIInChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyPKMWXNTYYZTJQQ-UONOGXRCSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (CID 927994) is (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is CN(C)CCOC(=O)[C@@H]1CC2=C(C[C@@H]1C(=O)O)C(C)(C)CCC2.
What is the InChIKey of (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is PKMWXNTYYZTJQQ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 323.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 927994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).