[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid

C28H38N2O5 — CID 66988750

IUPAC[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(O)cc2)N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C28H38N2O5/c1-6-7-16-35-28(23-11-9-8-10-20(23)2)18-29(19-28)25(32)24(30(26(33)34)27(3,4)5)17-21-12-14-22(31)15-13-21/h8-15,24,31H,6-7,16-19H2,1-5H3,(H,33,34)
InChIKeyVCJCRYNGQCPDHR-UHFFFAOYSA-N
MW482.62 g/mol
LogP4.94
Rot. Bonds9

About [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid

[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 66988750) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
PubChem CID66988750
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(O)cc2)N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C28H38N2O5/c1-6-7-16-35-28(23-11-9-8-10-20(23)2)18-29(19-28)25(32)24(30(26(33)34)27(3,4)5)17-21-12-14-22(31)15-13-21/h8-15,24,31H,6-7,16-19H2,1-5H3,(H,33,34)
InChIKeyVCJCRYNGQCPDHR-UHFFFAOYSA-N
XLogP4.94
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid (CID 66988750) is [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid is CCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(O)cc2)N(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is VCJCRYNGQCPDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-6-7-16-35-28(23-11-9-8-10-20(23)2)18-29(19-28)25(32)24(30(26(33)34)27(3,4)5)17-21-12-14-22(31)15-13-21/h8-15,24,31H,6-7,16-19H2,1-5H3,(H,33,34).
What are the key properties of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid?
[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 482.62 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 66988750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).