3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid

C19H24N2O5 — CID 123873314

IUPAC3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid
SMILESC=C1CCN(C(=O)OC(C)(C)C)C1CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H24N2O5/c1-12-8-9-21(18(25)26-19(2,3)4)15(12)11-16(22)20-14-7-5-6-13(10-14)17(23)24/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,20,22)(H,23,24)
InChIKeyAIXAMBCTLUXURD-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.28
Rot. Bonds4

About 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid

3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid (PubChem CID 123873314) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid
PubChem CID123873314
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid
SMILESC=C1CCN(C(=O)OC(C)(C)C)C1CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H24N2O5/c1-12-8-9-21(18(25)26-19(2,3)4)15(12)11-16(22)20-14-7-5-6-13(10-14)17(23)24/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,20,22)(H,23,24)
InChIKeyAIXAMBCTLUXURD-UHFFFAOYSA-N
XLogP3.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid (CID 123873314) is 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid is C=C1CCN(C(=O)OC(C)(C)C)C1CC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid?
The InChIKey is AIXAMBCTLUXURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-12-8-9-21(18(25)26-19(2,3)4)15(12)11-16(22)20-14-7-5-6-13(10-14)17(23)24/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid?
3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 123873314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).