nonanoyl (2S)-pyrrolidine-2-carboxylate

C14H25NO3 — CID 91147693

IUPACnonanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H25NO3/c1-2-3-4-5-6-7-10-13(16)18-14(17)12-9-8-11-15-12/h12,15H,2-11H2,1H3/t12-/m0/s1
InChIKeyDSCMQFGDXFCWBB-LBPRGKRZSA-N
MW255.36 g/mol
LogP2.56
Rot. Bonds8

About nonanoyl (2S)-pyrrolidine-2-carboxylate

nonanoyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 91147693) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is nonanoyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namenonanoyl (2S)-pyrrolidine-2-carboxylate
PubChem CID91147693
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namenonanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H25NO3/c1-2-3-4-5-6-7-10-13(16)18-14(17)12-9-8-11-15-12/h12,15H,2-11H2,1H3/t12-/m0/s1
InChIKeyDSCMQFGDXFCWBB-LBPRGKRZSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonanoyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of nonanoyl (2S)-pyrrolidine-2-carboxylate (CID 91147693) is nonanoyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for nonanoyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for nonanoyl (2S)-pyrrolidine-2-carboxylate is CCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of nonanoyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is DSCMQFGDXFCWBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-10-13(16)18-14(17)12-9-8-11-15-12/h12,15H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of nonanoyl (2S)-pyrrolidine-2-carboxylate?
nonanoyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonanoyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 91147693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).