1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid

C19H23N3O5 — CID 122013535

IUPAC1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCC2CC(c3ccc4c(c3)CCO4)=NO2)C1
InChIInChI=1S/C19H23N3O5/c23-18(24)14-2-1-6-22(11-14)19(25)20-10-15-9-16(21-27-15)12-3-4-17-13(8-12)5-7-26-17/h3-4,8,14-15H,1-2,5-7,9-11H2,(H,20,25)(H,23,24)
InChIKeySCCPDOLCILZPPE-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.62
Rot. Bonds4

About 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid

1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122013535) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122013535
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCC2CC(c3ccc4c(c3)CCO4)=NO2)C1
InChIInChI=1S/C19H23N3O5/c23-18(24)14-2-1-6-22(11-14)19(25)20-10-15-9-16(21-27-15)12-3-4-17-13(8-12)5-7-26-17/h3-4,8,14-15H,1-2,5-7,9-11H2,(H,20,25)(H,23,24)
InChIKeySCCPDOLCILZPPE-UHFFFAOYSA-N
XLogP1.62
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxazinane-2-carboxamide
CID 167980291
4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid
CID 122013530
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122013456
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 94017263
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 122007036
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
(3R)-1-(2-morpholin-4-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120691
1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83113986
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122013535) is 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCC2CC(c3ccc4c(c3)CCO4)=NO2)C1.
What is the InChIKey of 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SCCPDOLCILZPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c23-18(24)14-2-1-6-22(11-14)19(25)20-10-15-9-16(21-27-15)12-3-4-17-13(8-12)5-7-26-17/h3-4,8,14-15H,1-2,5-7,9-11H2,(H,20,25)(H,23,24).
What are the key properties of 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).