2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid

C19H25NO5 — CID 120977012

IUPAC2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)C2CCC2C(=O)O)c(OCC2CCCO2)c1
InChIInChI=1S/C19H25NO5/c1-12-4-5-13(17(9-12)25-11-14-3-2-8-24-14)10-20-18(21)15-6-7-16(15)19(22)23/h4-5,9,14-16H,2-3,6-8,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyDEOKPJCMBWDBJA-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.28
Rot. Bonds7

About 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977012) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977012
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)C2CCC2C(=O)O)c(OCC2CCCO2)c1
InChIInChI=1S/C19H25NO5/c1-12-4-5-13(17(9-12)25-11-14-3-2-8-24-14)10-20-18(21)15-6-7-16(15)19(22)23/h4-5,9,14-16H,2-3,6-8,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyDEOKPJCMBWDBJA-UHFFFAOYSA-N
XLogP2.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 97320450
(2R,3S)-2-methyl-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]morpholine-3-carboxamide
CID 120936172
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
3-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 119339663
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006245
1-cyclopent-3-en-1-yl-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
CID 71970329
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
CID 119339674
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652
trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402486
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120977012) is 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1ccc(CNC(=O)C2CCC2C(=O)O)c(OCC2CCCO2)c1.
What is the InChIKey of 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is DEOKPJCMBWDBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-4-5-13(17(9-12)25-11-14-3-2-8-24-14)10-20-18(21)15-6-7-16(15)19(22)23/h4-5,9,14-16H,2-3,6-8,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).