tridecan-3-yl (2S)-pyrrolidine-2-carboxylate

C18H35NO2 — CID 135085528

IUPACtridecan-3-yl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCC(CC)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H35NO2/c1-3-5-6-7-8-9-10-11-13-16(4-2)21-18(20)17-14-12-15-19-17/h16-17,19H,3-15H2,1-2H3/t16?,17-/m0/s1
InChIKeyRGYJRVXLDMEXQW-DJNXLDHESA-N
MW297.48 g/mol
LogP4.59
Rot. Bonds12

About tridecan-3-yl (2S)-pyrrolidine-2-carboxylate

tridecan-3-yl (2S)-pyrrolidine-2-carboxylate (PubChem CID 135085528) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is tridecan-3-yl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametridecan-3-yl (2S)-pyrrolidine-2-carboxylate
PubChem CID135085528
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Nametridecan-3-yl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCC(CC)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H35NO2/c1-3-5-6-7-8-9-10-11-13-16(4-2)21-18(20)17-14-12-15-19-17/h16-17,19H,3-15H2,1-2H3/t16?,17-/m0/s1
InChIKeyRGYJRVXLDMEXQW-DJNXLDHESA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridecan-3-yl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of tridecan-3-yl (2S)-pyrrolidine-2-carboxylate (CID 135085528) is tridecan-3-yl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for tridecan-3-yl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for tridecan-3-yl (2S)-pyrrolidine-2-carboxylate is CCCCCCCCCCC(CC)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of tridecan-3-yl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is RGYJRVXLDMEXQW-DJNXLDHESA-N. The full InChI is InChI=1S/C18H35NO2/c1-3-5-6-7-8-9-10-11-13-16(4-2)21-18(20)17-14-12-15-19-17/h16-17,19H,3-15H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of tridecan-3-yl (2S)-pyrrolidine-2-carboxylate?
tridecan-3-yl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 297.48 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-3-yl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 135085528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).