(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid

C12H13NO5 — CID 129407884

IUPAC(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)/C=C\c1ccco1
InChIInChI=1S/C12H13NO5/c14-11(4-3-9-2-1-6-18-9)13-5-7-17-8-10(13)12(15)16/h1-4,6,10H,5,7-8H2,(H,15,16)/b4-3-/t10-/m0/s1
InChIKeyHNVGYUHYRPTEQY-XOULXFPDSA-N
MW251.24 g/mol
LogP0.60
Rot. Bonds3

About (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid

(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 129407884) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID129407884
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)/C=C\c1ccco1
InChIInChI=1S/C12H13NO5/c14-11(4-3-9-2-1-6-18-9)13-5-7-17-8-10(13)12(15)16/h1-4,6,10H,5,7-8H2,(H,15,16)/b4-3-/t10-/m0/s1
InChIKeyHNVGYUHYRPTEQY-XOULXFPDSA-N
XLogP0.60
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 129407884) is (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)/C=C\c1ccco1.
What is the InChIKey of (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is HNVGYUHYRPTEQY-XOULXFPDSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(4-3-9-2-1-6-18-9)13-5-7-17-8-10(13)12(15)16/h1-4,6,10H,5,7-8H2,(H,15,16)/b4-3-/t10-/m0/s1.
What are the key properties of (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 129407884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).