ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate

C11H14N2O2 — CID 117009967

IUPACethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1Cc1ccncc1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)10-8-13(10)7-9-3-5-12-6-4-9/h3-6,10H,2,7-8H2,1H3
InChIKeyIKMRWGFYVFYOSW-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.83
Rot. Bonds4

About ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate

ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate (PubChem CID 117009967) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
PubChem CID117009967
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Nameethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1Cc1ccncc1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)10-8-13(10)7-9-3-5-12-6-4-9/h3-6,10H,2,7-8H2,1H3
InChIKeyIKMRWGFYVFYOSW-UHFFFAOYSA-N
XLogP0.83
TPSA42.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate
CID 153151133
(2R)-4-methyl-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 125015608
ethyl 2-[1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465394
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
CID 2851731
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate (CID 117009967) is ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate is CCOC(=O)C1CN1Cc1ccncc1.
What is the InChIKey of ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate?
The InChIKey is IKMRWGFYVFYOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-15-11(14)10-8-13(10)7-9-3-5-12-6-4-9/h3-6,10H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate?
ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate has a molecular weight of 206.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate is sourced from PubChem (CID 117009967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).