[1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

C21H25ClN2O3 — CID 68780930

IUPAC[1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(COc2cncc(-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C21H25ClN2O3/c1-20(2,3)18(24-19(25)26)21(7-8-21)13-27-17-10-15(11-23-12-17)14-5-4-6-16(22)9-14/h4-6,9-12,18,24H,7-8,13H2,1-3H3,(H,25,26)
InChIKeyMORUWQKIEAZQIP-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.24
Rot. Bonds6

About [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

[1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 68780930) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID68780930
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name[1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(COc2cncc(-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C21H25ClN2O3/c1-20(2,3)18(24-19(25)26)21(7-8-21)13-27-17-10-15(11-23-12-17)14-5-4-6-16(22)9-14/h4-6,9-12,18,24H,7-8,13H2,1-3H3,(H,25,26)
InChIKeyMORUWQKIEAZQIP-UHFFFAOYSA-N
XLogP5.24
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid with MolForge

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Related Compounds

[1-[1-[[6-chloro-5-(4-hydroxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
CID 87573260
[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
CID 68780619
3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
CID 68782480
CID 87501562
CID 87501562
2-(3-chlorophenoxy)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362360
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
methyl 2-[[5-(3-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]acetate
CID 155001310
[1-[[5-(2,6-dichlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methanamine
CID 68527294
6-(3-chlorophenyl)pyridine-3-carboxylic acid
CID 24729969
2-(3-chlorophenoxy)-N-[(1R)-2-(dimethylamino)-1-phenylethyl]acetamide
CID 8937450
2-[1-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81163585

Frequently Asked Questions

What is the IUPAC name of [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid (CID 68780930) is [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1(COc2cncc(-c3cccc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is MORUWQKIEAZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-20(2,3)18(24-19(25)26)21(7-8-21)13-27-17-10-15(11-23-12-17)14-5-4-6-16(22)9-14/h4-6,9-12,18,24H,7-8,13H2,1-3H3,(H,25,26).
What are the key properties of [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 388.90 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[5-(3-chlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 68780930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).