(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

C18H29NO4 — CID 6954799

IUPAC(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESC[NH+](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-KBPBESRZSA-N
MW323.43 g/mol
LogP-0.04
Rot. Bonds5

About (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 6954799) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID6954799
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESC[NH+](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-KBPBESRZSA-N
XLogP-0.04
TPSA70.87 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 ≤ 5-0.04
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,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (CID 6954799) is (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is C[NH+](C)CCOC(=O)[C@H]1CC2=C(C[C@@H]1C(=O)[O-])C(C)(C)CCC2.
What is the InChIKey of (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is PKMWXNTYYZTJQQ-KBPBESRZSA-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,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 323.43 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 6954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).