methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate

C22H25NO2 — CID 90198457

IUPACmethyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC(C)(C)C2)cc1
InChIInChI=1S/C22H25NO2/c1-22(2)13-23(14-22)17-11-9-16(10-12-17)19-18(20(19)21(24)25-3)15-7-5-4-6-8-15/h4-12,18-20H,13-14H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyLVQYOERDBOSFDJ-VAMGGRTRSA-N
MW335.45 g/mol
LogP4.20
Rot. Bonds4

About methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate

methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate (PubChem CID 90198457) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
PubChem CID90198457
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC(C)(C)C2)cc1
InChIInChI=1S/C22H25NO2/c1-22(2)13-23(14-22)17-11-9-16(10-12-17)19-18(20(19)21(24)25-3)15-7-5-4-6-8-15/h4-12,18-20H,13-14H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyLVQYOERDBOSFDJ-VAMGGRTRSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate (CID 90198457) is methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC(C)(C)C2)cc1.
What is the InChIKey of methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is LVQYOERDBOSFDJ-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H25NO2/c1-22(2)13-23(14-22)17-11-9-16(10-12-17)19-18(20(19)21(24)25-3)15-7-5-4-6-8-15/h4-12,18-20H,13-14H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 90198457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).