(2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride

C6H13ClN2O2 — CID 159441397

IUPAC(2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride
SMILESCC1(O)C[NH2+][C@H](C(N)=O)C1.[Cl-]
InChIInChI=1S/C6H12N2O2.ClH/c1-6(10)2-4(5(7)9)8-3-6;/h4,8,10H,2-3H2,1H3,(H2,7,9);1H/t4-,6?;/m0./s1
InChIKeyWLRQNEFBRWXHJI-DVEYIJETSA-N
MW180.63 g/mol
LogP-5.44
Rot. Bonds1

About (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride

(2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride (PubChem CID 159441397) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.63 g/mol. Its IUPAC name is (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride.

Molecular Properties

Compound Name(2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride
PubChem CID159441397
Molecular FormulaC6H13ClN2O2
Molecular Weight180.63 g/mol
Exact Mass180.07
IUPAC Name(2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride
SMILESCC1(O)C[NH2+][C@H](C(N)=O)C1.[Cl-]
InChIInChI=1S/C6H12N2O2.ClH/c1-6(10)2-4(5(7)9)8-3-6;/h4,8,10H,2-3H2,1H3,(H2,7,9);1H/t4-,6?;/m0./s1
InChIKeyWLRQNEFBRWXHJI-DVEYIJETSA-N
XLogP-5.44
TPSA79.93 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 5-5.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride?
The IUPAC name of (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride (CID 159441397) is (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride.
What is the SMILES notation for (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride?
The canonical SMILES for (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride is CC1(O)C[NH2+][C@H](C(N)=O)C1.[Cl-].
What is the InChIKey of (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride?
The InChIKey is WLRQNEFBRWXHJI-DVEYIJETSA-N. The full InChI is InChI=1S/C6H12N2O2.ClH/c1-6(10)2-4(5(7)9)8-3-6;/h4,8,10H,2-3H2,1H3,(H2,7,9);1H/t4-,6?;/m0./s1.
What are the key properties of (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride?
(2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride has a molecular weight of 180.63 g/mol, XLogP of -5.44, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-4-methylpyrrolidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 159441397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).