(Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal

C8H13NO3 — CID 87059329

IUPAC(Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal
SMILESO=C/C=C\N[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C8H13NO3/c10-5-1-4-9-8-3-2-7(6-11)12-8/h1,4-5,7-9,11H,2-3,6H2/b4-1-/t7-,8+/m0/s1
InChIKeyUMXMTLMORUAJQQ-PWFQPJMHSA-N
MW171.20 g/mol
LogP-0.21
Rot. Bonds4

About (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal

(Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal (PubChem CID 87059329) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal
PubChem CID87059329
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal
SMILESO=C/C=C\N[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C8H13NO3/c10-5-1-4-9-8-3-2-7(6-11)12-8/h1,4-5,7-9,11H,2-3,6H2/b4-1-/t7-,8+/m0/s1
InChIKeyUMXMTLMORUAJQQ-PWFQPJMHSA-N
XLogP-0.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal?
The IUPAC name of (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal (CID 87059329) is (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal.
What is the SMILES notation for (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal?
The canonical SMILES for (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal is O=C/C=C\N[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal?
The InChIKey is UMXMTLMORUAJQQ-PWFQPJMHSA-N. The full InChI is InChI=1S/C8H13NO3/c10-5-1-4-9-8-3-2-7(6-11)12-8/h1,4-5,7-9,11H,2-3,6H2/b4-1-/t7-,8+/m0/s1.
What are the key properties of (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal?
(Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal has a molecular weight of 171.20 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]amino]prop-2-enal is sourced from PubChem (CID 87059329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).