1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C19H26N2O5 — CID 122085465

IUPAC1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1OCC1CCOCC1
InChIInChI=1S/C19H26N2O5/c1-13-2-3-16(10-17(13)26-12-14-5-8-25-9-6-14)20-19(24)21-7-4-15(11-21)18(22)23/h2-3,10,14-15H,4-9,11-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyQUZFZHKHNIRALL-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.74
Rot. Bonds5

About 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122085465) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122085465
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1OCC1CCOCC1
InChIInChI=1S/C19H26N2O5/c1-13-2-3-16(10-17(13)26-12-14-5-8-25-9-6-14)20-19(24)21-7-4-15(11-21)18(22)23/h2-3,10,14-15H,4-9,11-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyQUZFZHKHNIRALL-UHFFFAOYSA-N
XLogP2.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxy-4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122079089
2-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976327
3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid
CID 119137975
2-methyl-3-(methylamino)-N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]propanamide;hydrochloride
CID 119797808
1-[(4-methyl-3-propan-2-yloxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122091780
4-hydroxy-N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]pyrrolidine-2-carboxamide
CID 119797799
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
3-methyl-1-[[4-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085120
1-[[4-(cyclohexylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078438
(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378263
1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091053
1-[[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075805

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122085465) is 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1OCC1CCOCC1.
What is the InChIKey of 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QUZFZHKHNIRALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13-2-3-16(10-17(13)26-12-14-5-8-25-9-6-14)20-19(24)21-7-4-15(11-21)18(22)23/h2-3,10,14-15H,4-9,11-12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122085465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).