methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H21Cl2NO4 — CID 12042403

IUPACmethyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(Cl)c(Cl)c3)[C@H](C(=O)OC)C1N2
InChIInChI=1S/C17H21Cl2NO4/c1-22-8-24-14-7-10-6-11(9-3-4-12(18)13(19)5-9)15(16(14)20-10)17(21)23-2/h3-5,10-11,14-16,20H,6-8H2,1-2H3/t10?,11?,14?,15-,16?/m0/s1
InChIKeyUPCCPGZGWJLBSR-GNAWKYBMSA-N
MW374.26 g/mol
LogP2.99
Rot. Bonds5

About methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 12042403) has the molecular formula C17H21Cl2NO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID12042403
Molecular FormulaC17H21Cl2NO4
Molecular Weight374.26 g/mol
Exact Mass373.08
IUPAC Namemethyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(Cl)c(Cl)c3)[C@H](C(=O)OC)C1N2
InChIInChI=1S/C17H21Cl2NO4/c1-22-8-24-14-7-10-6-11(9-3-4-12(18)13(19)5-9)15(16(14)20-10)17(21)23-2/h3-5,10-11,14-16,20H,6-8H2,1-2H3/t10?,11?,14?,15-,16?/m0/s1
InChIKeyUPCCPGZGWJLBSR-GNAWKYBMSA-N
XLogP2.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57053187
methyl (2S)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54072707
methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
CID 102065753
(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90980899
methyl (2R,5S,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877879
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
CID 102065744
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10991537
methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 12042402
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
methyl 3-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95245166
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71752056

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 12042403) is methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate is COCOC1CC2CC(c3ccc(Cl)c(Cl)c3)[C@H](C(=O)OC)C1N2.
What is the InChIKey of methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UPCCPGZGWJLBSR-GNAWKYBMSA-N. The full InChI is InChI=1S/C17H21Cl2NO4/c1-22-8-24-14-7-10-6-11(9-3-4-12(18)13(19)5-9)15(16(14)20-10)17(21)23-2/h3-5,10-11,14-16,20H,6-8H2,1-2H3/t10?,11?,14?,15-,16?/m0/s1.
What are the key properties of methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 374.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 12042403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).