(2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate

C14H21NO4 — CID 91044349

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C14H21NO4/c1-9(2)10-3-5-11(6-4-10)14(18)19-15-12(16)7-8-13(15)17/h7-11,16-17H,3-6H2,1-2H3
InChIKeyDMUAMJIUAUECID-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.32
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 91044349) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID91044349
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C14H21NO4/c1-9(2)10-3-5-11(6-4-10)14(18)19-15-12(16)7-8-13(15)17/h7-11,16-17H,3-6H2,1-2H3
InChIKeyDMUAMJIUAUECID-UHFFFAOYSA-N
XLogP2.32
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
(2,5-dihydroxypyrrol-1-yl) (10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 91543319
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate (CID 91044349) is (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CCC(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is DMUAMJIUAUECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)10-3-5-11(6-4-10)14(18)19-15-12(16)7-8-13(15)17/h7-11,16-17H,3-6H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 91044349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).