(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid

C12H15NO5 — CID 88767737

IUPAC(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid
SMILESC#CC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC
InChIInChI=1S/C12H15NO5/c1-3-8(12(17)18-2)7-10(14)13-6-4-5-9(13)11(15)16/h1,8-9H,4-7H2,2H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyPXVDAXKHKUWTSL-GKAPJAKFSA-N
MW253.25 g/mol
LogP-0.13
Rot. Bonds4

About (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid (PubChem CID 88767737) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid
PubChem CID88767737
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid
SMILESC#CC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC
InChIInChI=1S/C12H15NO5/c1-3-8(12(17)18-2)7-10(14)13-6-4-5-9(13)11(15)16/h1,8-9H,4-7H2,2H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyPXVDAXKHKUWTSL-GKAPJAKFSA-N
XLogP-0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid
CID 88769135
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]pent-4-ynoyl]pyrrolidine-2-carboxylic acid
CID 88767691
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2S)-1-[3-(ethylamino)butanoyl]piperidine-2-carboxylic acid
CID 66263250
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid (CID 88767737) is (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid is C#CC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC.
What is the InChIKey of (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PXVDAXKHKUWTSL-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-8(12(17)18-2)7-10(14)13-6-4-5-9(13)11(15)16/h1,8-9H,4-7H2,2H3,(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88767737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).