4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C21H28N2O5 — CID 120541562

IUPAC4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H28N2O5/c24-18(13-16-5-2-1-3-6-16)23-10-4-7-17(14-23)19(25)22-15-21(20(26)27)8-11-28-12-9-21/h1-3,5-6,17H,4,7-15H2,(H,22,25)(H,26,27)
InChIKeyYEGWBXYPVQDUKU-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.47
Rot. Bonds6

About 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541562) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541562
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H28N2O5/c24-18(13-16-5-2-1-3-6-16)23-10-4-7-17(14-23)19(25)22-15-21(20(26)27)8-11-28-12-9-21/h1-3,5-6,17H,4,7-15H2,(H,22,25)(H,26,27)
InChIKeyYEGWBXYPVQDUKU-UHFFFAOYSA-N
XLogP1.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
N-[(2-hydroxycyclopentyl)methyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 111464083
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
1-(2-phenylacetyl)-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119454204
2-[[(3S)-1-(2-phenylacetyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 176713328
(3R)-3-N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 31288160
N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 154780462
(3S)-1-(2-phenylacetyl)-N-pyridin-3-ylpiperidine-3-carboxamide
CID 51937770
N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 56533945
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55605523

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120541562) is 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)C1CCCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is YEGWBXYPVQDUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-18(13-16-5-2-1-3-6-16)23-10-4-7-17(14-23)19(25)22-15-21(20(26)27)8-11-28-12-9-21/h1-3,5-6,17H,4,7-15H2,(H,22,25)(H,26,27).
What are the key properties of 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).