(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one

C9H13NO3 — CID 142851758

IUPAC(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one
SMILESC=CCNC(O)[C@H]1COC(=O)C1=C
InChIInChI=1S/C9H13NO3/c1-3-4-10-8(11)7-5-13-9(12)6(7)2/h3,7-8,10-11H,1-2,4-5H2/t7-,8?/m0/s1
InChIKeyWUQSYAQNCYVXJO-JAMMHHFISA-N
MW183.21 g/mol
LogP-0.19
Rot. Bonds4

About (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one

(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one (PubChem CID 142851758) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one
PubChem CID142851758
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one
SMILESC=CCNC(O)[C@H]1COC(=O)C1=C
InChIInChI=1S/C9H13NO3/c1-3-4-10-8(11)7-5-13-9(12)6(7)2/h3,7-8,10-11H,1-2,4-5H2/t7-,8?/m0/s1
InChIKeyWUQSYAQNCYVXJO-JAMMHHFISA-N
XLogP-0.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enylamino)methanol
CID 129192337
2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 141354265
amino-(prop-2-enylamino)methanol
CID 126627121
(4S)-4-acetyl-3-methylideneoxolan-2-one
CID 69238981
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide
CID 175081844
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67875373
3-[2-(furan-2-yl)-2-hydroxyethyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 109467719
2-cyclopentyl-2-(prop-2-enylamino)acetic acid
CID 62352508
7-methyl-3-methylidene-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]oct-6-ene-2,5-dione
CID 162790920
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one
CID 142948729

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one (CID 142851758) is (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one is C=CCNC(O)[C@H]1COC(=O)C1=C.
What is the InChIKey of (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one?
The InChIKey is WUQSYAQNCYVXJO-JAMMHHFISA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-10-8(11)7-5-13-9(12)6(7)2/h3,7-8,10-11H,1-2,4-5H2/t7-,8?/m0/s1.
What are the key properties of (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one?
(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one has a molecular weight of 183.21 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 142851758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).