2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid

C12H18N2O4 — CID 114285428

IUPAC2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CNCc1[nH]ccc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-12(2,11(17)18-3)7-13-6-9-8(10(15)16)4-5-14-9/h4-5,13-14H,6-7H2,1-3H3,(H,15,16)
InChIKeyQCLBUNMSURNUFP-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.00
Rot. Bonds6

About 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid

2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114285428) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114285428
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CNCc1[nH]ccc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-12(2,11(17)18-3)7-13-6-9-8(10(15)16)4-5-14-9/h4-5,13-14H,6-7H2,1-3H3,(H,15,16)
InChIKeyQCLBUNMSURNUFP-UHFFFAOYSA-N
XLogP1.00
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate
CID 75501532
methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate
CID 113372076
methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839
methyl 2,2-dimethyl-3-(1,3-thiazol-4-ylmethylamino)propanoate
CID 75501528
methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
CID 79623968
methyl 2,2-dimethyl-3-[(6-methyl-2-pyridinyl)methylamino]propanoate
CID 79623760
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid
CID 114285283
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744
methyl 3-(2,4-dioxo-1H-pyrimidin-3-yl)-2,2-dimethylpropanoate
CID 107103904

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid (CID 114285428) is 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid is COC(=O)C(C)(C)CNCc1[nH]ccc1C(=O)O.
What is the InChIKey of 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is QCLBUNMSURNUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,11(17)18-3)7-13-6-9-8(10(15)16)4-5-14-9/h4-5,13-14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid?
2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114285428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).