methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate

C22H23NO3 — CID 86721150

IUPACmethyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC3(COC3)C2)cc1
InChIInChI=1S/C22H23NO3/c1-25-21(24)20-18(15-5-3-2-4-6-15)19(20)16-7-9-17(10-8-16)23-11-22(12-23)13-26-14-22/h2-10,18-20H,11-14H2,1H3/t18-,19-,20-/m1/s1
InChIKeyPJEQXBYGNQRTTC-VAMGGRTRSA-N
MW349.43 g/mol
LogP3.19
Rot. Bonds4

About methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate

methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate (PubChem CID 86721150) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
PubChem CID86721150
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC3(COC3)C2)cc1
InChIInChI=1S/C22H23NO3/c1-25-21(24)20-18(15-5-3-2-4-6-15)19(20)16-7-9-17(10-8-16)23-11-22(12-23)13-26-14-22/h2-10,18-20H,11-14H2,1H3/t18-,19-,20-/m1/s1
InChIKeyPJEQXBYGNQRTTC-VAMGGRTRSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate (CID 86721150) is methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC3(COC3)C2)cc1.
What is the InChIKey of methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is PJEQXBYGNQRTTC-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H23NO3/c1-25-21(24)20-18(15-5-3-2-4-6-15)19(20)16-7-9-17(10-8-16)23-11-22(12-23)13-26-14-22/h2-10,18-20H,11-14H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 86721150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).