methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate

C13H16Cl2N2O4 — CID 86816106

IUPACmethyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate
SMILESCOC(=O)CC1(NC(=O)c2cc(Cl)c(Cl)[nH]2)CCCOC1
InChIInChI=1S/C13H16Cl2N2O4/c1-20-10(18)6-13(3-2-4-21-7-13)17-12(19)9-5-8(14)11(15)16-9/h5,16H,2-4,6-7H2,1H3,(H,17,19)
InChIKeyVJKKTFYNTQADOH-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate

methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate (PubChem CID 86816106) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate
PubChem CID86816106
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Namemethyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate
SMILESCOC(=O)CC1(NC(=O)c2cc(Cl)c(Cl)[nH]2)CCCOC1
InChIInChI=1S/C13H16Cl2N2O4/c1-20-10(18)6-13(3-2-4-21-7-13)17-12(19)9-5-8(14)11(15)16-9/h5,16H,2-4,6-7H2,1H3,(H,17,19)
InChIKeyVJKKTFYNTQADOH-UHFFFAOYSA-N
XLogP2.16
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 29267308
ethyl (3R)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 37168714
ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 37168718
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163110
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43163207
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43341194
2-cyclopropyl-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 43341242
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 43341519
ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 43409434
ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409462
methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 43409470
methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate
CID 43409845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate?
The IUPAC name of methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate (CID 86816106) is methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate is COC(=O)CC1(NC(=O)c2cc(Cl)c(Cl)[nH]2)CCCOC1.
What is the InChIKey of methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate?
The InChIKey is VJKKTFYNTQADOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-20-10(18)6-13(3-2-4-21-7-13)17-12(19)9-5-8(14)11(15)16-9/h5,16H,2-4,6-7H2,1H3,(H,17,19).
What are the key properties of methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate?
methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate has a molecular weight of 335.19 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]oxan-3-yl]acetate is sourced from PubChem (CID 86816106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).