[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate

C17H17ClN2O3 — CID 18122882

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c[nH]1)NC1CCCc2ccccc21
InChIInChI=1S/C17H17ClN2O3/c18-12-8-15(19-9-12)17(22)23-10-16(21)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,19H,3,5,7,10H2,(H,20,21)
InChIKeyKUCSNGNJWHKWSC-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.02
Rot. Bonds4

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18122882) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18122882
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c[nH]1)NC1CCCc2ccccc21
InChIInChI=1S/C17H17ClN2O3/c18-12-8-15(19-9-12)17(22)23-10-16(21)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,19H,3,5,7,10H2,(H,20,21)
InChIKeyKUCSNGNJWHKWSC-UHFFFAOYSA-N
XLogP3.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 23735052
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504364
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-chloro-2-methoxybenzoate
CID 2512300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 4874832
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891387

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 18122882) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Cl)c[nH]1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is KUCSNGNJWHKWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-12-8-15(19-9-12)17(22)23-10-16(21)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,19H,3,5,7,10H2,(H,20,21).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18122882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).