2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride

C6H12ClNO2 — CID 46737715

IUPAC2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride
SMILESO=C(O)C[C@@H]1CCC[NH2+]1.[Cl-]
InChIInChI=1S/C6H11NO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,7H,1-4H2,(H,8,9);1H/t5-;/m0./s1
InChIKeyVQDACVOAOJQTPR-JEDNCBNOSA-N
MW165.62 g/mol
LogP-3.81
Rot. Bonds2

About 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride

2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride (PubChem CID 46737715) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride
PubChem CID46737715
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride
SMILESO=C(O)C[C@@H]1CCC[NH2+]1.[Cl-]
InChIInChI=1S/C6H11NO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,7H,1-4H2,(H,8,9);1H/t5-;/m0./s1
InChIKeyVQDACVOAOJQTPR-JEDNCBNOSA-N
XLogP-3.81
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 5-3.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Homoproline, (+)-
CID 2761541
CID 7014920
CID 7014920
(2R)-2-Pyrrolidineacetic acid
CID 5706675
2-(5-Oxopyrrolidin-2-yl)acetic acid
CID 25098
1-Methyl-2-pyrrolidineacetic acid
CID 14021870
Homoproline, (A+-)-
CID 123784
Methyl 2-(pyrrolidin-2-yl)acetate
CID 5323862
2-(Pyrrolidin-2-yl)acetic acid hydrochloride
CID 12514707
3-Amino-6-(methylamino)hexanoic acid;dihydrochloride
CID 168281277
3-Amino-6-(hexylamino)hexanoic acid;dihydrochloride
CID 168287355
3-Amino-6-(ethylamino)hexanoic acid;dihydrochloride
CID 168289006
3-Amino-6-(propylamino)hexanoic acid;dihydrochloride
CID 168296079

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride?
The IUPAC name of 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride (CID 46737715) is 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride.
What is the SMILES notation for 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride?
The canonical SMILES for 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride is O=C(O)C[C@@H]1CCC[NH2+]1.[Cl-].
What is the InChIKey of 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride?
The InChIKey is VQDACVOAOJQTPR-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,7H,1-4H2,(H,8,9);1H/t5-;/m0./s1.
What are the key properties of 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride?
2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride has a molecular weight of 165.62 g/mol, XLogP of -3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-1-ium-2-yl]acetic acid chloride is sourced from PubChem (CID 46737715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).