2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene

C12H17NO2 — CID 174274663

IUPAC2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCCCC(=O)OCCN.c1cc2ccc1-2
InChIInChI=1S/C6H13NO2.C6H4/c1-2-3-6(8)9-5-4-7;1-2-6-4-3-5(1)6/h2-5,7H2,1H3;1-4H
InChIKeyROFNHVGRZCPMKC-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.96
Rot. Bonds4

About 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene

2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 174274663) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID174274663
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCCCC(=O)OCCN.c1cc2ccc1-2
InChIInChI=1S/C6H13NO2.C6H4/c1-2-3-6(8)9-5-4-7;1-2-6-4-3-5(1)6/h2-5,7H2,1H3;1-4H
InChIKeyROFNHVGRZCPMKC-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butanoyloxyethyl butanoate;methane
CID 161018761
bis(2-aminoethyl) butanedioate
CID 12073124
6-aminohexyl butanoate
CID 15683407
methane;propyl butanoate
CID 157187060
pentyl butanoate
CID 10890
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-carboxyoxyethyl butanoate
CID 140975603
2-aminoethyl propanoate;zinc
CID 175266115
4-phenylbutyl butanoate
CID 59678642
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
3-butanoyloxypropanoic acid;ethane
CID 159299960

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene (CID 174274663) is 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene is CCCC(=O)OCCN.c1cc2ccc1-2.
What is the InChIKey of 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is ROFNHVGRZCPMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C6H4/c1-2-3-6(8)9-5-4-7;1-2-6-4-3-5(1)6/h2-5,7H2,1H3;1-4H.
What are the key properties of 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene?
2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 207.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 174274663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).