[3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate

C16H21NO4 — CID 102559005

IUPAC[3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate
SMILESCNC(=O)c1cccc(OC(=O)CCC2CCCOC2)c1
InChIInChI=1S/C16H21NO4/c1-17-16(19)13-5-2-6-14(10-13)21-15(18)8-7-12-4-3-9-20-11-12/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H,17,19)
InChIKeyYFKQXQODWNVKAQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.16
Rot. Bonds5

About [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate

[3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate (PubChem CID 102559005) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate.

Molecular Properties

Compound Name[3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate
PubChem CID102559005
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate
SMILESCNC(=O)c1cccc(OC(=O)CCC2CCCOC2)c1
InChIInChI=1S/C16H21NO4/c1-17-16(19)13-5-2-6-14(10-13)21-15(18)8-7-12-4-3-9-20-11-12/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H,17,19)
InChIKeyYFKQXQODWNVKAQ-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[[[2-[(3R)-oxan-3-yl]acetyl]amino]methyl]benzamide
CID 124624589
3-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95894673
N-[[(3R)-oxan-3-yl]methyl]-3-(propan-2-ylamino)benzamide
CID 99806943
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483
N,2-dimethyl-3-(oxan-3-ylmethylamino)benzamide
CID 63740558
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
N-[2-[(3R)-oxan-3-yl]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 125434835
3-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 109386131
2-chloro-N-methyl-5-(oxan-3-ylmethylamino)benzamide
CID 63740745
N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
CID 114130501
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
[3-[[4-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927767

Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate?
The IUPAC name of [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate (CID 102559005) is [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate.
What is the SMILES notation for [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate?
The canonical SMILES for [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate is CNC(=O)c1cccc(OC(=O)CCC2CCCOC2)c1.
What is the InChIKey of [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate?
The InChIKey is YFKQXQODWNVKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17-16(19)13-5-2-6-14(10-13)21-15(18)8-7-12-4-3-9-20-11-12/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H,17,19).
What are the key properties of [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate?
[3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate has a molecular weight of 291.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamoyl)phenyl] 3-(oxan-3-yl)propanoate is sourced from PubChem (CID 102559005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).