4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C18H31NO3 — CID 91695514

IUPAC4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-14(2)8-7-13-22-18(21)16-11-6-12-19(16)17(20)15-9-4-3-5-10-15/h14-16H,3-13H2,1-2H3
InChIKeyHNKRMTIURNRWSB-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.54
Rot. Bonds6

About 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695514) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695514
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-14(2)8-7-13-22-18(21)16-11-6-12-19(16)17(20)15-9-4-3-5-10-15/h14-16H,3-13H2,1-2H3
InChIKeyHNKRMTIURNRWSB-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.54
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

1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 44365450
1-Cyclohexanecarbonylpyrrolidine-2-carboxylic acid
CID 4627654
L-Proline, N-(cyclohexanecarbonyl)-, ethyl ester
CID 54979384
tert-butyl (2S)-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 115537188
1-(3-Cyclohexyl-2-propionyl)-pyrrolidine-2-carboxylic acid
CID 18624629
1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 142261937
l-Proline, N-(3-cyclopentylpropionyl)-, methyl ester
CID 531446
l-Proline, N-methoxycarbonyl-, isohexyl ester
CID 6422705
l-Proline, N-butoxycarbonyl-, isohexyl ester
CID 6424617
L-Proline, N-octanoyl-, ethyl ester
CID 55006107
L-Proline, N-(3-cyclopentylpropionyl)-, ethyl ester
CID 55006307
Sarcosine, N-(cyclohexylcarbonyl)-, butyl ester
CID 91692155

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695514) is 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CC(C)CCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is HNKRMTIURNRWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-14(2)8-7-13-22-18(21)16-11-6-12-19(16)17(20)15-9-4-3-5-10-15/h14-16H,3-13H2,1-2H3.
What are the key properties of 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).