4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

C16H29NO3 — CID 91721433

IUPAC4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-12(2)8-7-11-20-14(18)13-9-6-10-17(13)15(19)16(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyKZQVBYIOOGOOQR-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.00
Rot. Bonds5

About 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91721433) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID91721433
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-12(2)8-7-11-20-14(18)13-9-6-10-17(13)15(19)16(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyKZQVBYIOOGOOQR-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.00
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

pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
4-methylpentyl cyclopentanecarboxylate
CID 566242
4-methylpentyl cyclopropanecarboxylate
CID 550148
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (CID 91721433) is 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is CC(C)CCCOC(=O)C1CCCN1C(=O)C(C)(C)C.
What is the InChIKey of 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is KZQVBYIOOGOOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)8-7-11-20-14(18)13-9-6-10-17(13)15(19)16(3,4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91721433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).