ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate

C16H28N2O3 — CID 62028766

IUPACethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CC(=O)N1CCCCCCC1
InChIInChI=1S/C16H28N2O3/c1-2-21-16(20)14-9-8-12-18(14)13-15(19)17-10-6-4-3-5-7-11-17/h14H,2-13H2,1H3
InChIKeyYJLGMFLXICFCMH-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.81
Rot. Bonds4

About ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate

ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 62028766) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID62028766
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CC(=O)N1CCCCCCC1
InChIInChI=1S/C16H28N2O3/c1-2-21-16(20)14-9-8-12-18(14)13-15(19)17-10-6-4-3-5-7-11-17/h14H,2-13H2,1H3
InChIKeyYJLGMFLXICFCMH-UHFFFAOYSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-methylidenebutyl)pyrrolidine-2-carboxylate
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ethyl 1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2-carboxylate
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(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
ethyl (2R)-1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylate
CID 94822878
ethyl 1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 78968925
ethyl 1-[2-(cycloheptylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62028753
ethyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62011895
ethyl 1-(2-ethoxyethyl)pyrrolidine-2-carboxylate
CID 62028361
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
ethyl 1-(2,2,2-trifluoroethyl)piperidine-2-carboxylate
CID 115280563

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate (CID 62028766) is ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1CC(=O)N1CCCCCCC1.
What is the InChIKey of ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is YJLGMFLXICFCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-21-16(20)14-9-8-12-18(14)13-15(19)17-10-6-4-3-5-7-11-17/h14H,2-13H2,1H3.
What are the key properties of ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62028766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).