methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate

C16H31NO2 — CID 174164420

IUPACmethyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate
SMILESCCCCCCCC(C)N1[C@@H](C)CC[C@H]1C(=O)OC
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-13(2)17-14(3)11-12-15(17)16(18)19-4/h13-15H,5-12H2,1-4H3/t13?,14-,15-/m0/s1
InChIKeyNWXNZTGECUQACT-FGRDXJNISA-N
MW269.43 g/mol
LogP3.76
Rot. Bonds8

About methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate

methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate (PubChem CID 174164420) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate
PubChem CID174164420
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namemethyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate
SMILESCCCCCCCC(C)N1[C@@H](C)CC[C@H]1C(=O)OC
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-13(2)17-14(3)11-12-15(17)16(18)19-4/h13-15H,5-12H2,1-4H3/t13?,14-,15-/m0/s1
InChIKeyNWXNZTGECUQACT-FGRDXJNISA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,5S)-5-methyl-1-propan-2-ylpyrrolidine-2-carboxylate
CID 167396219
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
CID 89393988
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
methyl 1-hexylpyrrolidine-3-carboxylate
CID 79002814
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
tridecan-3-yl cyclopropanecarboxylate
CID 549494
methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate
CID 10012641
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80558528
methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate
CID 112581368

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate (CID 174164420) is methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate is CCCCCCCC(C)N1[C@@H](C)CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is NWXNZTGECUQACT-FGRDXJNISA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-6-7-8-9-10-13(2)17-14(3)11-12-15(17)16(18)19-4/h13-15H,5-12H2,1-4H3/t13?,14-,15-/m0/s1.
What are the key properties of methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate?
methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 269.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 174164420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).