[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid

C13H17ClN2O3 — CID 172837352

IUPAC[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid
SMILESCc1c(Cl)cc(NC(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C13H17ClN2O3/c1-8-11(14)5-9(15-13(17)18)6-12(8)19-10-3-4-16(2)7-10/h5-6,10,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyWIFGHKDOYLUKHT-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.82
Rot. Bonds3

About [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid

[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid (PubChem CID 172837352) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid.

Molecular Properties

Compound Name[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid
PubChem CID172837352
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid
SMILESCc1c(Cl)cc(NC(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C13H17ClN2O3/c1-8-11(14)5-9(15-13(17)18)6-12(8)19-10-3-4-16(2)7-10/h5-6,10,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyWIFGHKDOYLUKHT-UHFFFAOYSA-N
XLogP2.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
CID 15954898
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 10224097
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 46942138
N-(3-chloro-4-methylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859260
N-(3-chloro-4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859513
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide
CID 22185897
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid?
The IUPAC name of [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid (CID 172837352) is [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid.
What is the SMILES notation for [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid?
The canonical SMILES for [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid is Cc1c(Cl)cc(NC(=O)O)cc1OC1CCN(C)C1.
What is the InChIKey of [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid?
The InChIKey is WIFGHKDOYLUKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-11(14)5-9(15-13(17)18)6-12(8)19-10-3-4-16(2)7-10/h5-6,10,15H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid?
[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid has a molecular weight of 284.74 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid is sourced from PubChem (CID 172837352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).