methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate

C15H26N2O2 — CID 79415293

IUPACmethyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCCCCCC(C)NCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C15H26N2O2/c1-4-5-6-7-8-12(2)16-11-13-9-10-14(17-13)15(18)19-3/h9-10,12,16-17H,4-8,11H2,1-3H3
InChIKeyLXDXGJWRNVALLJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.25
Rot. Bonds9

About methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415293) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415293
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Namemethyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCCCCCC(C)NCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C15H26N2O2/c1-4-5-6-7-8-12(2)16-11-13-9-10-14(17-13)15(18)19-3/h9-10,12,16-17H,4-8,11H2,1-3H3
InChIKeyLXDXGJWRNVALLJ-UHFFFAOYSA-N
XLogP3.25
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415956
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103247320
N-methyl-4-[(nonan-2-ylamino)methyl]benzamide
CID 43129912
N-[4-[(heptan-2-ylamino)methyl]phenyl]acetamide
CID 43399864
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(4-ethoxyphenyl)methyl]octan-2-amine
CID 43220759
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide
CID 43401602

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415293) is methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate is CCCCCCC(C)NCc1ccc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LXDXGJWRNVALLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-4-5-6-7-8-12(2)16-11-13-9-10-14(17-13)15(18)19-3/h9-10,12,16-17H,4-8,11H2,1-3H3.
What are the key properties of methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).