[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C15H15ClN2O3 — CID 18123042

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H15ClN2O3/c1-10-4-2-3-5-11(10)7-18-14(19)9-21-15(20)13-6-12(16)8-17-13/h2-6,8,17H,7,9H2,1H3,(H,18,19)
InChIKeyMPPCFFBIOKLLAG-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.45
Rot. Bonds5

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18123042) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18123042
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H15ClN2O3/c1-10-4-2-3-5-11(10)7-18-14(19)9-21-15(20)13-6-12(16)8-17-13/h2-6,8,17H,7,9H2,1H3,(H,18,19)
InChIKeyMPPCFFBIOKLLAG-UHFFFAOYSA-N
XLogP2.45
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122861
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344823
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122897
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 51110603
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122851
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
4-chloro-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 115598815

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 18123042) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is Cc1ccccc1CNC(=O)COC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is MPPCFFBIOKLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-4-2-3-5-11(10)7-18-14(19)9-21-15(20)13-6-12(16)8-17-13/h2-6,8,17H,7,9H2,1H3,(H,18,19).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).