(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C13H22N4O — CID 122164143

IUPAC(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc([C@@H]2[C@@H](CN)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O/c1-13(2,3)17-11(18)5-9(6-14)12(17)10-7-15-16(4)8-10/h7-9,12H,5-6,14H2,1-4H3/t9-,12+/m1/s1
InChIKeyIENAFQSVQJZSCI-SKDRFNHKSA-N
MW250.35 g/mol
LogP1.07
Rot. Bonds2

About (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 122164143) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID122164143
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc([C@@H]2[C@@H](CN)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O/c1-13(2,3)17-11(18)5-9(6-14)12(17)10-7-15-16(4)8-10/h7-9,12H,5-6,14H2,1-4H3/t9-,12+/m1/s1
InChIKeyIENAFQSVQJZSCI-SKDRFNHKSA-N
XLogP1.07
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 122164143) is (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is Cn1cc([C@@H]2[C@@H](CN)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is IENAFQSVQJZSCI-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2,3)17-11(18)5-9(6-14)12(17)10-7-15-16(4)8-10/h7-9,12H,5-6,14H2,1-4H3/t9-,12+/m1/s1.
What are the key properties of (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 122164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).