methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C19H32ClN3O3 — CID 134132777

IUPACmethyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)NCCCl)[C@@H]23
InChIInChI=1S/C19H32ClN3O3/c1-26-17(24)8-2-7-16-15-6-4-12-22-11-3-5-14(18(15)22)13-23(16)19(25)21-10-9-20/h14-16,18H,2-13H2,1H3,(H,21,25)/t14-,15-,16-,18+/m1/s1
InChIKeyIQDLFLOZPDZUBU-KONPQCLYSA-N
MW385.94 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 134132777) has the molecular formula C19H32ClN3O3 and a molecular weight of 385.94 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID134132777
Molecular FormulaC19H32ClN3O3
Molecular Weight385.94 g/mol
Exact Mass385.21
IUPAC Namemethyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)NCCCl)[C@@H]23
InChIInChI=1S/C19H32ClN3O3/c1-26-17(24)8-2-7-16-15-6-4-12-22-11-3-5-14(18(15)22)13-23(16)19(25)21-10-9-20/h14-16,18H,2-13H2,1H3,(H,21,25)/t14-,15-,16-,18+/m1/s1
InChIKeyIQDLFLOZPDZUBU-KONPQCLYSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 134132777) is methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)NCCCl)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is IQDLFLOZPDZUBU-KONPQCLYSA-N. The full InChI is InChI=1S/C19H32ClN3O3/c1-26-17(24)8-2-7-16-15-6-4-12-22-11-3-5-14(18(15)22)13-23(16)19(25)21-10-9-20/h14-16,18H,2-13H2,1H3,(H,21,25)/t14-,15-,16-,18+/m1/s1.
What are the key properties of methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 385.94 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 134132777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).