1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate

C27H36N2O6S — CID 161482006

IUPAC1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(c2ccc(OCC3CC3)cc2)C1.OC1CN(c2ccc(OCC3CC3)cc2)C1
InChIInChI=1S/C14H19NO4S.C13H17NO2/c1-20(16,17)19-14-8-15(9-14)12-4-6-13(7-5-12)18-10-11-2-3-11;15-12-7-14(8-12)11-3-5-13(6-4-11)16-9-10-1-2-10/h4-7,11,14H,2-3,8-10H2,1H3;3-6,10,12,15H,1-2,7-9H2
InChIKeyWEMHWDPJTFJCKH-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.30
Rot. Bonds10

About 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate

1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate (PubChem CID 161482006) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate
PubChem CID161482006
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Name1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(c2ccc(OCC3CC3)cc2)C1.OC1CN(c2ccc(OCC3CC3)cc2)C1
InChIInChI=1S/C14H19NO4S.C13H17NO2/c1-20(16,17)19-14-8-15(9-14)12-4-6-13(7-5-12)18-10-11-2-3-11;15-12-7-14(8-12)11-3-5-13(6-4-11)16-9-10-1-2-10/h4-7,11,14H,2-3,8-10H2,1H3;3-6,10,12,15H,1-2,7-9H2
InChIKeyWEMHWDPJTFJCKH-UHFFFAOYSA-N
XLogP3.30
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate?
The IUPAC name of 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate (CID 161482006) is 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CN(c2ccc(OCC3CC3)cc2)C1.OC1CN(c2ccc(OCC3CC3)cc2)C1.
What is the InChIKey of 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate?
The InChIKey is WEMHWDPJTFJCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S.C13H17NO2/c1-20(16,17)19-14-8-15(9-14)12-4-6-13(7-5-12)18-10-11-2-3-11;15-12-7-14(8-12)11-3-5-13(6-4-11)16-9-10-1-2-10/h4-7,11,14H,2-3,8-10H2,1H3;3-6,10,12,15H,1-2,7-9H2.
What are the key properties of 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate?
1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate has a molecular weight of 516.66 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 161482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).