(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one

C17H26N4O2 — CID 129339148

IUPAC(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](OCC1CC1)C(=O)N1CC[C@@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C17H26N4O2/c1-13(23-12-14-4-5-14)17(22)21-9-6-15(10-21)20(2)11-16-18-7-3-8-19-16/h3,7-8,13-15H,4-6,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyODMMTNMZGQLMHR-UKRRQHHQSA-N
MW318.42 g/mol
LogP1.32
Rot. Bonds7

About (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one

(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 129339148) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
PubChem CID129339148
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](OCC1CC1)C(=O)N1CC[C@@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C17H26N4O2/c1-13(23-12-14-4-5-14)17(22)21-9-6-15(10-21)20(2)11-16-18-7-3-8-19-16/h3,7-8,13-15H,4-6,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyODMMTNMZGQLMHR-UKRRQHHQSA-N
XLogP1.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one (CID 129339148) is (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one is C[C@@H](OCC1CC1)C(=O)N1CC[C@@H](N(C)Cc2ncccn2)C1.
What is the InChIKey of (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ODMMTNMZGQLMHR-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13(23-12-14-4-5-14)17(22)21-9-6-15(10-21)20(2)11-16-18-7-3-8-19-16/h3,7-8,13-15H,4-6,9-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one?
(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 318.42 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129339148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).