4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid

C16H21NO4 — CID 124686880

IUPAC4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(C[C@H]1CCCO1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-17(11-14-3-2-10-21-14)15(18)9-6-12-4-7-13(8-5-12)16(19)20/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyYUSCGIJFOHZNGO-CQSZACIVSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds6

About 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 124686880) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
PubChem CID124686880
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(C[C@H]1CCCO1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-17(11-14-3-2-10-21-14)15(18)9-6-12-4-7-13(8-5-12)16(19)20/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyYUSCGIJFOHZNGO-CQSZACIVSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
CID 119182305
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686756
4-[3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686884
4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61435799
3-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
CID 61436237
3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[[(2R)-oxan-2-yl]methyl]propanamide
CID 42095937
2-(4-aminophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430867
6-[methyl(oxolan-2-ylmethyl)amino]-6-oxohexanoic acid
CID 61432529
4-hydroxy-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436471
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid (CID 124686880) is 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid is CN(C[C@H]1CCCO1)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is YUSCGIJFOHZNGO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(11-14-3-2-10-21-14)15(18)9-6-12-4-7-13(8-5-12)16(19)20/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 124686880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).