1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C16H27NO4 — CID 43184481

IUPAC1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCC1CCC(C(=O)N2CC(O)CC2C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-2-3-4-11-5-7-12(8-6-11)15(19)17-10-13(18)9-14(17)16(20)21/h11-14,18H,2-10H2,1H3,(H,20,21)
InChIKeyQTNSMSLMNRXJCH-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43184481) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43184481
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCC1CCC(C(=O)N2CC(O)CC2C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-2-3-4-11-5-7-12(8-6-11)15(19)17-10-13(18)9-14(17)16(20)21/h11-14,18H,2-10H2,1H3,(H,20,21)
InChIKeyQTNSMSLMNRXJCH-UHFFFAOYSA-N
XLogP2.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30046185
1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775594
(2S,4R)-1-(cycloheptanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55262089
(2S,4R)-4-hydroxy-1-(piperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 63843186
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184805
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2R,4R)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999862
(2S,4S)-1-[butyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714639

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 43184481) is 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CCCCC1CCC(C(=O)N2CC(O)CC2C(=O)O)CC1.
What is the InChIKey of 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QTNSMSLMNRXJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-2-3-4-11-5-7-12(8-6-11)15(19)17-10-13(18)9-14(17)16(20)21/h11-14,18H,2-10H2,1H3,(H,20,21).
What are the key properties of 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43184481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).