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

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

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838344) has the molecular formula C25H33ClN2O6 and a molecular weight of 493.00 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838344
Molecular Formula	C25H33ClN2O6
Molecular Weight	493.00 g/mol
Exact Mass	492.20
IUPAC Name	ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(CC)O3
InChI	InChI=1S/C25H33ClN2O6/c1-4-24-11-12-25(34-24)17(18(24)23(32)33-5-2)22(31)28(13-6-7-14-29)20(25)21(30)27-19-15(3)9-8-10-16(19)26/h8-10,17-18,20,29H,4-7,11-14H2,1-3H3,(H,27,30)/t17-,18-,20?,24+,25?/m0/s1
InChIKey	PIHHNCSYTDKPDD-UADGGEHOSA-N
XLogP	3.08
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
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,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838344) is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(CC)O3.

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

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

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

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).