2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate

C39H63NO6 — CID 135134109

IUPAC2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1(C(=O)OCCN(CCOC(=O)C2(C)CC3CCCC(C3)C2)CCOC(=O)C2(C)CC3CCCC(C3)C2)CC2CCCC(C2)C1
InChIInChI=1S/C39H63NO6/c1-37(22-28-7-4-8-29(19-28)23-37)34(41)44-16-13-40(14-17-45-35(42)38(2)24-30-9-5-10-31(20-30)25-38)15-18-46-36(43)39(3)26-32-11-6-12-33(21-32)27-39/h28-33H,4-27H2,1-3H3
InChIKeyLEHWZDRDYIPVHO-UHFFFAOYSA-N
MW641.93 g/mol
LogP7.74
Rot. Bonds12

About 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate

2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 135134109) has the molecular formula C39H63NO6 and a molecular weight of 641.93 g/mol. Its IUPAC name is 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
PubChem CID135134109
Molecular FormulaC39H63NO6
Molecular Weight641.93 g/mol
Exact Mass641.47
IUPAC Name2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1(C(=O)OCCN(CCOC(=O)C2(C)CC3CCCC(C3)C2)CCOC(=O)C2(C)CC3CCCC(C3)C2)CC2CCCC(C2)C1
InChIInChI=1S/C39H63NO6/c1-37(22-28-7-4-8-29(19-28)23-37)34(41)44-16-13-40(14-17-45-35(42)38(2)24-30-9-5-10-31(20-30)25-38)15-18-46-36(43)39(3)26-32-11-6-12-33(21-32)27-39/h28-33H,4-27H2,1-3H3
InChIKeyLEHWZDRDYIPVHO-UHFFFAOYSA-N
XLogP7.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.93
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate (CID 135134109) is 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate is CC1(C(=O)OCCN(CCOC(=O)C2(C)CC3CCCC(C3)C2)CCOC(=O)C2(C)CC3CCCC(C3)C2)CC2CCCC(C2)C1.
What is the InChIKey of 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is LEHWZDRDYIPVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63NO6/c1-37(22-28-7-4-8-29(19-28)23-37)34(41)44-16-13-40(14-17-45-35(42)38(2)24-30-9-5-10-31(20-30)25-38)15-18-46-36(43)39(3)26-32-11-6-12-33(21-32)27-39/h28-33H,4-27H2,1-3H3.
What are the key properties of 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 641.93 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 135134109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).