ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866708) has the molecular formula C25H33ClN2O6 and a molecular weight of 493.00 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23866708
Molecular Formula	C25H33ClN2O6
Molecular Weight	493.00 g/mol
Exact Mass	492.20
IUPAC Name	ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCO)C(=O)[C@H]13
InChI	InChI=1S/C25H33ClN2O6/c1-3-33-24(32)18-17-11-12-25(34-17)19(18)23(31)28(13-6-4-5-7-14-29)21(25)22(30)27-20-15(2)9-8-10-16(20)26/h8-10,17-19,21,29H,3-7,11-14H2,1-2H3,(H,27,30)/t17-,18+,19-,21?,25?/m0/s1
InChIKey	BRUCATRCVVTZJZ-SVJQNOBCSA-N
XLogP	3.08
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866708) is ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is BRUCATRCVVTZJZ-SVJQNOBCSA-N. The full InChI is InChI=1S/C25H33ClN2O6/c1-3-33-24(32)18-17-11-12-25(34-17)19(18)23(31)28(13-6-4-5-7-14-29)21(25)22(30)27-20-15(2)9-8-10-16(20)26/h8-10,17-19,21,29H,3-7,11-14H2,1-2H3,(H,27,30)/t17-,18+,19-,21?,25?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 493.00 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).