octan-2-yl 4-methylpyrrolidine-3-carboxylate

C14H27NO2 — CID 63719523

IUPACoctan-2-yl 4-methylpyrrolidine-3-carboxylate
SMILESCCCCCCC(C)OC(=O)C1CNCC1C
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-8-12(3)17-14(16)13-10-15-9-11(13)2/h11-13,15H,4-10H2,1-3H3
InChIKeyIYFBISMGEHTKRQ-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.74
Rot. Bonds7

About octan-2-yl 4-methylpyrrolidine-3-carboxylate

octan-2-yl 4-methylpyrrolidine-3-carboxylate (PubChem CID 63719523) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is octan-2-yl 4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 4-methylpyrrolidine-3-carboxylate
PubChem CID63719523
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameoctan-2-yl 4-methylpyrrolidine-3-carboxylate
SMILESCCCCCCC(C)OC(=O)C1CNCC1C
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-8-12(3)17-14(16)13-10-15-9-11(13)2/h11-13,15H,4-10H2,1-3H3
InChIKeyIYFBISMGEHTKRQ-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.74
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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Related Compounds

4-methyl-N-octan-2-ylpyrrolidine-3-carboxamide
CID 63714459
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate
CID 139780194
octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714614
CID 158946872
CID 158946872
octan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 61301718
ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139821214
4-methyl-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 63720958
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
undecan-2-yl oxane-4-carboxylate
CID 177226416
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
heptadecan-2-yl hydrogen carbonate
CID 87300493

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-methylpyrrolidine-3-carboxylate?
The IUPAC name of octan-2-yl 4-methylpyrrolidine-3-carboxylate (CID 63719523) is octan-2-yl 4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for octan-2-yl 4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for octan-2-yl 4-methylpyrrolidine-3-carboxylate is CCCCCCC(C)OC(=O)C1CNCC1C.
What is the InChIKey of octan-2-yl 4-methylpyrrolidine-3-carboxylate?
The InChIKey is IYFBISMGEHTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-6-7-8-12(3)17-14(16)13-10-15-9-11(13)2/h11-13,15H,4-10H2,1-3H3.
What are the key properties of octan-2-yl 4-methylpyrrolidine-3-carboxylate?
octan-2-yl 4-methylpyrrolidine-3-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 63719523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).