(2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate

C8H11NO2 — CID 146037168

IUPAC(2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate
SMILESC/C=C/C1=C[NH2+][C@H](C(=O)[O-])C1
InChIInChI=1S/C8H11NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h2-3,5,7,9H,4H2,1H3,(H,10,11)/b3-2+/t7-/m0/s1
InChIKeyPCLVGMMUQHMCRN-AIYRYJHASA-N
MW153.18 g/mol
LogP-1.47
Rot. Bonds2

About (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate

(2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate (PubChem CID 146037168) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate
PubChem CID146037168
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate
SMILESC/C=C/C1=C[NH2+][C@H](C(=O)[O-])C1
InChIInChI=1S/C8H11NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h2-3,5,7,9H,4H2,1H3,(H,10,11)/b3-2+/t7-/m0/s1
InChIKeyPCLVGMMUQHMCRN-AIYRYJHASA-N
XLogP-1.47
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The IUPAC name of (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate (CID 146037168) is (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The canonical SMILES for (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate is C/C=C/C1=C[NH2+][C@H](C(=O)[O-])C1.
What is the InChIKey of (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The InChIKey is PCLVGMMUQHMCRN-AIYRYJHASA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h2-3,5,7,9H,4H2,1H3,(H,10,11)/b3-2+/t7-/m0/s1.
What are the key properties of (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate?
(2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate has a molecular weight of 153.18 g/mol, XLogP of -1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 146037168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).