methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate

C8H13N3O2 — CID 55293233

IUPACmethyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(N)CN)c[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)7-2-5(4-11-7)6(10)3-9/h2,4,6,11H,3,9-10H2,1H3
InChIKeyFEUDATCAEMBXPL-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.24
Rot. Bonds3

About methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate

methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate (PubChem CID 55293233) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
PubChem CID55293233
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(N)CN)c[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)7-2-5(4-11-7)6(10)3-9/h2,4,6,11H,3,9-10H2,1H3
InChIKeyFEUDATCAEMBXPL-UHFFFAOYSA-N
XLogP-0.24
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate
CID 55297241
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
CID 90178951
3-chloro-5-[(1S)-1,2-diaminoethyl]-1H-pyridin-2-one
CID 130665503
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
CID 71756080
5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
CID 71756085
ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate
CID 170816631
methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169479044

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate (CID 55293233) is methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(N)CN)c[nH]1.
What is the InChIKey of methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is FEUDATCAEMBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-13-8(12)7-2-5(4-11-7)6(10)3-9/h2,4,6,11H,3,9-10H2,1H3.
What are the key properties of methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate?
methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55293233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).