[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate

C16H17ClN2O4 — CID 18122922

IUPAC[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cc(Cl)c[nH]2)cc1
InChIInChI=1S/C16H17ClN2O4/c1-10(23-16(21)14-7-12(17)9-18-14)15(20)19-8-11-3-5-13(22-2)6-4-11/h3-7,9-10,18H,8H2,1-2H3,(H,19,20)
InChIKeyZMQQTCKAZGNQIT-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.54
Rot. Bonds6

About [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate

[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18122922) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18122922
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cc(Cl)c[nH]2)cc1
InChIInChI=1S/C16H17ClN2O4/c1-10(23-16(21)14-7-12(17)9-18-14)15(20)19-8-11-3-5-13(22-2)6-4-11/h3-7,9-10,18H,8H2,1-2H3,(H,19,20)
InChIKeyZMQQTCKAZGNQIT-UHFFFAOYSA-N
XLogP2.54
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate (CID 18122922) is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate is COc1ccc(CNC(=O)C(C)OC(=O)c2cc(Cl)c[nH]2)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is ZMQQTCKAZGNQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-10(23-16(21)14-7-12(17)9-18-14)15(20)19-8-11-3-5-13(22-2)6-4-11/h3-7,9-10,18H,8H2,1-2H3,(H,19,20).
What are the key properties of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18122922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).