3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one

C17H33N3O2 — CID 68769976

IUPAC3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCCC(O)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(N)C1=O
InChIInChI=1S/C17H33N3O2/c1-5-16(21)13-10-12(19(4)11(2)3)6-7-15(13)20-9-8-14(18)17(20)22/h11-16,21H,5-10,18H2,1-4H3/t12-,13-,14?,15+,16?/m1/s1
InChIKeyCQSQEZWYQOLBLJ-AQIKHJSRSA-N
MW311.47 g/mol
LogP1.19
Rot. Bonds5

About 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one

3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (PubChem CID 68769976) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
PubChem CID68769976
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCCC(O)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(N)C1=O
InChIInChI=1S/C17H33N3O2/c1-5-16(21)13-10-12(19(4)11(2)3)6-7-15(13)20-9-8-14(18)17(20)22/h11-16,21H,5-10,18H2,1-4H3/t12-,13-,14?,15+,16?/m1/s1
InChIKeyCQSQEZWYQOLBLJ-AQIKHJSRSA-N
XLogP1.19
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (CID 68769976) is 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is CCC(O)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(N)C1=O.
What is the InChIKey of 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The InChIKey is CQSQEZWYQOLBLJ-AQIKHJSRSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-5-16(21)13-10-12(19(4)11(2)3)6-7-15(13)20-9-8-14(18)17(20)22/h11-16,21H,5-10,18H2,1-4H3/t12-,13-,14?,15+,16?/m1/s1.
What are the key properties of 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one has a molecular weight of 311.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(1S,2R,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68769976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).