butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C16H27NO3 — CID 91695512

IUPACbutyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-12-20-16(19)14-10-7-11-17(14)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3
InChIKeyUCHNBSRWIMNZGY-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.90
Rot. Bonds5

About butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695512) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695512
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namebutyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-12-20-16(19)14-10-7-11-17(14)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3
InChIKeyUCHNBSRWIMNZGY-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.90
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 butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695512) is butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UCHNBSRWIMNZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-12-20-16(19)14-10-7-11-17(14)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3.
What are the key properties of butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).