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

C17H33N3O2 — CID 68769975

IUPAC(3S)-3-amino-1-[(1S,2S,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]1N1CC[C@H](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-PSKHHZKYSA-N
MW311.47 g/mol
LogP1.19
Rot. Bonds5

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

(3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (PubChem CID 68769975) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
PubChem CID68769975
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name(3S)-3-amino-1-[(1S,2S,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]1N1CC[C@H](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-PSKHHZKYSA-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 (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (CID 68769975) is (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[(1S,2S,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]1N1CC[C@H](N)C1=O.
What is the InChIKey of (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The InChIKey is CQSQEZWYQOLBLJ-PSKHHZKYSA-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 (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
(3S)-3-amino-1-[(1S,2S,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 (3S)-3-amino-1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68769975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).