cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H24INO2 — CID 59919830

IUPACcyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(I)cc1)C2C(=O)OC1CCC1
InChIInChI=1S/C19H24INO2/c1-21-14-9-10-17(21)18(19(22)23-15-3-2-4-15)16(11-14)12-5-7-13(20)8-6-12/h5-8,14-18H,2-4,9-11H2,1H3/t14-,16-,17?,18?/m1/s1
InChIKeyBSFVPKXDKWTNTQ-DVHLICQRSA-N
MW425.31 g/mol
LogP3.95
Rot. Bonds3

About cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919830) has the molecular formula C19H24INO2 and a molecular weight of 425.31 g/mol. Its IUPAC name is cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919830
Molecular FormulaC19H24INO2
Molecular Weight425.31 g/mol
Exact Mass425.09
IUPAC Namecyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(I)cc1)C2C(=O)OC1CCC1
InChIInChI=1S/C19H24INO2/c1-21-14-9-10-17(21)18(19(22)23-15-3-2-4-15)16(11-14)12-5-7-13(20)8-6-12/h5-8,14-18H,2-4,9-11H2,1H3/t14-,16-,17?,18?/m1/s1
InChIKeyBSFVPKXDKWTNTQ-DVHLICQRSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44588021
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
propan-2-yl (1S,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98134036
2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10409701
methyl (1R,2S,3S,5S)-3-(3,4-diiodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 11387256
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 91125588

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919830) is cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CC[C@@H]1C[C@H](c1ccc(I)cc1)C2C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BSFVPKXDKWTNTQ-DVHLICQRSA-N. The full InChI is InChI=1S/C19H24INO2/c1-21-14-9-10-17(21)18(19(22)23-15-3-2-4-15)16(11-14)12-5-7-13(20)8-6-12/h5-8,14-18H,2-4,9-11H2,1H3/t14-,16-,17?,18?/m1/s1.
What are the key properties of cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 425.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).