ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate

C12H18N2O3 — CID 103713412

IUPACethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccn1C
InChIInChI=1S/C12H18N2O3/c1-3-17-12(16)7-6-11(15)13-9-10-5-4-8-14(10)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,13,15)
InChIKeyPZHAEYZDTICKGR-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.98
Rot. Bonds6

About ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate

ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate (PubChem CID 103713412) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate
PubChem CID103713412
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccn1C
InChIInChI=1S/C12H18N2O3/c1-3-17-12(16)7-6-11(15)13-9-10-5-4-8-14(10)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,13,15)
InChIKeyPZHAEYZDTICKGR-UHFFFAOYSA-N
XLogP0.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1-methylpyrrol-2-yl)propanoate
CID 69110219
5-amino-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 106416804
4-hydroxy-N-[(1-methylpyrrol-2-yl)methyl]butanamide
CID 106423340
2-(ethylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 106416598
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 130718702
2-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106414745
N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide
CID 114186109
ethyl 4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazine-1-carboxylate
CID 110700700
4-(2-aminoethyl)-5,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 106416885
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
CID 42759938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate (CID 103713412) is ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1cccn1C.
What is the InChIKey of ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate?
The InChIKey is PZHAEYZDTICKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-17-12(16)7-6-11(15)13-9-10-5-4-8-14(10)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,13,15).
What are the key properties of ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate?
ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate has a molecular weight of 238.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 103713412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).