(3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C12H22N2O3 — CID 106674274

IUPAC(3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCC1CCC(C(=O)N2CC(O)C(O)C2)CC1N
InChIInChI=1S/C12H22N2O3/c1-7-2-3-8(4-9(7)13)12(17)14-5-10(15)11(16)6-14/h7-11,15-16H,2-6,13H2,1H3
InChIKeyFAJYGZWSGCWIAY-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.69
Rot. Bonds1

About (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106674274) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106674274
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCC1CCC(C(=O)N2CC(O)C(O)C2)CC1N
InChIInChI=1S/C12H22N2O3/c1-7-2-3-8(4-9(7)13)12(17)14-5-10(15)11(16)6-14/h7-11,15-16H,2-6,13H2,1H3
InChIKeyFAJYGZWSGCWIAY-UHFFFAOYSA-N
XLogP-0.69
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106674274) is (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is CC1CCC(C(=O)N2CC(O)C(O)C2)CC1N.
What is the InChIKey of (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is FAJYGZWSGCWIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7-2-3-8(4-9(7)13)12(17)14-5-10(15)11(16)6-14/h7-11,15-16H,2-6,13H2,1H3.
What are the key properties of (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 242.32 g/mol, XLogP of -0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylcyclohexyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106674274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).