(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid

C15H27N3O3 — CID 23384564

IUPAC(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid
SMILESC=C[C@@H]1C[C@H](C(=O)O)N[C@@H]1CCNC(CCC)NC(C)=O
InChIInChI=1S/C15H27N3O3/c1-4-6-14(17-10(3)19)16-8-7-12-11(5-2)9-13(18-12)15(20)21/h5,11-14,16,18H,2,4,6-9H2,1,3H3,(H,17,19)(H,20,21)/t11-,12-,13-,14?/m1/s1
InChIKeyBUBQXBROLFMVMG-ZHZAVPAVSA-N
MW297.40 g/mol
LogP0.85
Rot. Bonds9

About (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid

(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid (PubChem CID 23384564) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid
PubChem CID23384564
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid
SMILESC=C[C@@H]1C[C@H](C(=O)O)N[C@@H]1CCNC(CCC)NC(C)=O
InChIInChI=1S/C15H27N3O3/c1-4-6-14(17-10(3)19)16-8-7-12-11(5-2)9-13(18-12)15(20)21/h5,11-14,16,18H,2,4,6-9H2,1,3H3,(H,17,19)(H,20,21)/t11-,12-,13-,14?/m1/s1
InChIKeyBUBQXBROLFMVMG-ZHZAVPAVSA-N
XLogP0.85
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid (CID 23384564) is (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid is C=C[C@@H]1C[C@H](C(=O)O)N[C@@H]1CCNC(CCC)NC(C)=O.
What is the InChIKey of (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid?
The InChIKey is BUBQXBROLFMVMG-ZHZAVPAVSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-6-14(17-10(3)19)16-8-7-12-11(5-2)9-13(18-12)15(20)21/h5,11-14,16,18H,2,4,6-9H2,1,3H3,(H,17,19)(H,20,21)/t11-,12-,13-,14?/m1/s1.
What are the key properties of (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid?
(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23384564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).