[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

C21H25ClN2O4 — CID 87573260

IUPAC[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(COc2cnc(Cl)c(-c3ccc(O)cc3)c2)CC1
InChIInChI=1S/C21H25ClN2O4/c1-20(2,3)18(24-19(26)27)21(8-9-21)12-28-15-10-16(17(22)23-11-15)13-4-6-14(25)7-5-13/h4-7,10-11,18,24-25H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyIRBGMWSCXSXDTJ-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.95
Rot. Bonds6

About [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 87573260) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID87573260
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(COc2cnc(Cl)c(-c3ccc(O)cc3)c2)CC1
InChIInChI=1S/C21H25ClN2O4/c1-20(2,3)18(24-19(26)27)21(8-9-21)12-28-15-10-16(17(22)23-11-15)13-4-6-14(25)7-5-13/h4-7,10-11,18,24-25H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyIRBGMWSCXSXDTJ-UHFFFAOYSA-N
XLogP4.95
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid (CID 87573260) is [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1(COc2cnc(Cl)c(-c3ccc(O)cc3)c2)CC1.
What is the InChIKey of [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is IRBGMWSCXSXDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-20(2,3)18(24-19(26)27)21(8-9-21)12-28-15-10-16(17(22)23-11-15)13-4-6-14(25)7-5-13/h4-7,10-11,18,24-25H,8-9,12H2,1-3H3,(H,26,27).
What are the key properties of [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 404.89 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 87573260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).