(2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride

C9H17ClN2O — CID 135055049

IUPAC(2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride
SMILESCC/C=C/[NH+]1CCC[C@H]1C(N)=O.[Cl-]
InChIInChI=1S/C9H16N2O.ClH/c1-2-3-6-11-7-4-5-8(11)9(10)12;/h3,6,8H,2,4-5,7H2,1H3,(H2,10,12);1H/b6-3+;/t8-;/m0./s1
InChIKeyOEGYGGKVWWJJCA-CPEFQNGRSA-N
MW204.70 g/mol
LogP-3.55
Rot. Bonds3

About (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride

(2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride (PubChem CID 135055049) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride.

Molecular Properties

Compound Name(2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride
PubChem CID135055049
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name(2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride
SMILESCC/C=C/[NH+]1CCC[C@H]1C(N)=O.[Cl-]
InChIInChI=1S/C9H16N2O.ClH/c1-2-3-6-11-7-4-5-8(11)9(10)12;/h3,6,8H,2,4-5,7H2,1H3,(H2,10,12);1H/b6-3+;/t8-;/m0./s1
InChIKeyOEGYGGKVWWJJCA-CPEFQNGRSA-N
XLogP-3.55
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 5-3.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride?
The IUPAC name of (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride (CID 135055049) is (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride.
What is the SMILES notation for (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride?
The canonical SMILES for (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride is CC/C=C/[NH+]1CCC[C@H]1C(N)=O.[Cl-].
What is the InChIKey of (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride?
The InChIKey is OEGYGGKVWWJJCA-CPEFQNGRSA-N. The full InChI is InChI=1S/C9H16N2O.ClH/c1-2-3-6-11-7-4-5-8(11)9(10)12;/h3,6,8H,2,4-5,7H2,1H3,(H2,10,12);1H/b6-3+;/t8-;/m0./s1.
What are the key properties of (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride?
(2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride has a molecular weight of 204.70 g/mol, XLogP of -3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-but-1-enyl]pyrrolidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 135055049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).