methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate

C15H17ClN2O2 — CID 81352838

IUPACmethyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CN[C@@H](C)c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C15H17ClN2O2/c1-10(11-3-5-12(16)6-4-11)17-9-13-7-8-14(18-13)15(19)20-2/h3-8,10,17-18H,9H2,1-2H3/t10-/m0/s1
InChIKeyNYCSJXLHYAXWRJ-JTQLQIEISA-N
MW292.77 g/mol
LogP3.31
Rot. Bonds5

About methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 81352838) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID81352838
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Namemethyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CN[C@@H](C)c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C15H17ClN2O2/c1-10(11-3-5-12(16)6-4-11)17-9-13-7-8-14(18-13)15(19)20-2/h3-8,10,17-18H,9H2,1-2H3/t10-/m0/s1
InChIKeyNYCSJXLHYAXWRJ-JTQLQIEISA-N
XLogP3.31
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79406170
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416448
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79413142
methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415956
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416470
(4-chlorophenyl)-[5-[(propan-2-ylamino)methyl]-1H-pyrrol-2-yl]methanone
CID 141333854
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate (CID 81352838) is methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CN[C@@H](C)c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NYCSJXLHYAXWRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-10(11-3-5-12(16)6-4-11)17-9-13-7-8-14(18-13)15(19)20-2/h3-8,10,17-18H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 292.77 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81352838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).