acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid

C15H19NO4 — CID 144771150

IUPACacetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC#C.Cc1cccc(C(=O)O)c1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C8H8O2.C5H9NO2.C2H2/c1-6-3-2-4-7(5-6)8(9)10;7-5(8)4-2-1-3-6-4;1-2/h2-5H,1H3,(H,9,10);4,6H,1-3H2,(H,7,8);1-2H/t;4-;/m.0./s1
InChIKeyOJWXWEGVALESJF-INZIHYEWSA-N
MW277.32 g/mol
LogP1.77
Rot. Bonds2

About acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid

acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 144771150) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameacetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID144771150
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameacetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC#C.Cc1cccc(C(=O)O)c1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C8H8O2.C5H9NO2.C2H2/c1-6-3-2-4-7(5-6)8(9)10;7-5(8)4-2-1-3-6-4;1-2/h2-5H,1H3,(H,9,10);4,6H,1-3H2,(H,7,8);1-2H/t;4-;/m.0./s1
InChIKeyOJWXWEGVALESJF-INZIHYEWSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 144771150) is acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid is C#C.Cc1cccc(C(=O)O)c1.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is OJWXWEGVALESJF-INZIHYEWSA-N. The full InChI is InChI=1S/C8H8O2.C5H9NO2.C2H2/c1-6-3-2-4-7(5-6)8(9)10;7-5(8)4-2-1-3-6-4;1-2/h2-5H,1H3,(H,9,10);4,6H,1-3H2,(H,7,8);1-2H/t;4-;/m.0./s1.
What are the key properties of acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid?
acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144771150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).