methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate

C16H19N3O3 — CID 167931555

IUPACmethyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)cc1NC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C16H19N3O3/c1-9-8-13(14(18-9)16(21)22-3)19-15(20)12-6-4-11(5-7-12)10(2)17/h4-8,10,18H,17H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyDSUHLSAWWHFQSP-JTQLQIEISA-N
MW301.35 g/mol
LogP2.38
Rot. Bonds4

About methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate

methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 167931555) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID167931555
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)cc1NC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C16H19N3O3/c1-9-8-13(14(18-9)16(21)22-3)19-15(20)12-6-4-11(5-7-12)10(2)17/h4-8,10,18H,17H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyDSUHLSAWWHFQSP-JTQLQIEISA-N
XLogP2.38
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-methyl-3-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-1H-pyrrole-2-carboxylate
CID 167934437
4-[(2-methoxycarbonyl-5-methyl-1H-pyrrol-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 167783555
methyl 5-methyl-3-[[methyl(propan-2-yl)carbamoyl]amino]-1H-pyrrole-2-carboxylate
CID 75431714
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
4-(1-aminoethyl)-N-(2-methoxyphenyl)benzamide
CID 82023811
methyl 3-[(4-aminopyridine-2-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylate
CID 166367632
methyl 3-[(4-chloropyridine-2-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylate
CID 167947103
3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 107728213
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
methyl 3-[(2-cyclopentylacetyl)amino]-5-methyl-1H-pyrrole-2-carboxylate
CID 56785874
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
N-(6-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-propan-2-ylbenzamide
CID 110867247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate (CID 167931555) is methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)cc1NC(=O)c1ccc([C@H](C)N)cc1.
What is the InChIKey of methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is DSUHLSAWWHFQSP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-8-13(14(18-9)16(21)22-3)19-15(20)12-6-4-11(5-7-12)10(2)17/h4-8,10,18H,17H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate?
methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1S)-1-aminoethyl]benzoyl]amino]-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 167931555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).