3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate

C15H18N2O3 — CID 62936461

IUPAC3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCCCOc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-17-11-12(16)10-14(17)15(18)20-9-5-8-19-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,16H2,1H3
InChIKeyGNIGEKFIADCDNY-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.23
Rot. Bonds6

About 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate

3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 62936461) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID62936461
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCCCOc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-17-11-12(16)10-14(17)15(18)20-9-5-8-19-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,16H2,1H3
InChIKeyGNIGEKFIADCDNY-UHFFFAOYSA-N
XLogP2.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 62379112
2-(diethylamino)ethyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61322678
(3-methoxy-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 103036381
2-hydroxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65279686
(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 65252842
(3-methyl-2-pyridinyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 112651180
(2-ethoxy-2-oxoethyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61322501
4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971773
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate (CID 62936461) is 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate is Cn1cc(N)cc1C(=O)OCCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is GNIGEKFIADCDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17-11-12(16)10-14(17)15(18)20-9-5-8-19-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,16H2,1H3.
What are the key properties of 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate?
3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 62936461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).