(3S,5E)-3-amino-5-ethylideneoxolan-2-one

C6H9NO2 — CID 45078781

IUPAC(3S,5E)-3-amino-5-ethylideneoxolan-2-one
SMILESC/C=C1\C[C@H](N)C(=O)O1
InChIInChI=1S/C6H9NO2/c1-2-4-3-5(7)6(8)9-4/h2,5H,3,7H2,1H3/b4-2+/t5-/m0/s1
InChIKeyDCHWAFCIPYWBGO-FYTLMZHYSA-N
MW127.14 g/mol
LogP0.16
Rot. Bonds

About (3S,5E)-3-amino-5-ethylideneoxolan-2-one

(3S,5E)-3-amino-5-ethylideneoxolan-2-one (PubChem CID 45078781) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3S,5E)-3-amino-5-ethylideneoxolan-2-one.

Molecular Properties

Compound Name(3S,5E)-3-amino-5-ethylideneoxolan-2-one
PubChem CID45078781
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3S,5E)-3-amino-5-ethylideneoxolan-2-one
SMILESC/C=C1\C[C@H](N)C(=O)O1
InChIInChI=1S/C6H9NO2/c1-2-4-3-5(7)6(8)9-4/h2,5H,3,7H2,1H3/b4-2+/t5-/m0/s1
InChIKeyDCHWAFCIPYWBGO-FYTLMZHYSA-N
XLogP0.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-aminooxolane-2,5-dione;zinc
CID 174884876
4-ethylidene-1,3-dioxan-2-one
CID 123345115
(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione
CID 131698490
(3R)-3-amino-6-methylideneoxan-2-one
CID 11094626
(4E)-4-ethylidene-3-methyloxetan-2-one
CID 18720715
(3R,4E)-4-ethylidene-3-methyloxetan-2-one
CID 134893121
(3S)-3-aminooxolan-2-one;ethane
CID 90724165
(3-amino-7-fluoro-2-oxo-3,4-dihydrochromen-6-yl)methylphosphonic acid
CID 139673253
2-ethylidene-4-methyl-1,3-oxazol-5-one
CID 130653508
(5Z)-5-ethylidene-3-propan-2-yl-1,3-oxazolidin-2-one
CID 132540448
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897
3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299

Frequently Asked Questions

What is the IUPAC name of (3S,5E)-3-amino-5-ethylideneoxolan-2-one?
The IUPAC name of (3S,5E)-3-amino-5-ethylideneoxolan-2-one (CID 45078781) is (3S,5E)-3-amino-5-ethylideneoxolan-2-one.
What is the SMILES notation for (3S,5E)-3-amino-5-ethylideneoxolan-2-one?
The canonical SMILES for (3S,5E)-3-amino-5-ethylideneoxolan-2-one is C/C=C1\C[C@H](N)C(=O)O1.
What is the InChIKey of (3S,5E)-3-amino-5-ethylideneoxolan-2-one?
The InChIKey is DCHWAFCIPYWBGO-FYTLMZHYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-4-3-5(7)6(8)9-4/h2,5H,3,7H2,1H3/b4-2+/t5-/m0/s1.
What are the key properties of (3S,5E)-3-amino-5-ethylideneoxolan-2-one?
(3S,5E)-3-amino-5-ethylideneoxolan-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E)-3-amino-5-ethylideneoxolan-2-one is sourced from PubChem (CID 45078781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).