N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide

C22H34N4O2 — CID 138036168

IUPACN-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide
SMILESCn1cc([C@@H]2[C@@H](CNC(=O)C3CCC4(CC3)CC4)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C22H34N4O2/c1-21(2,3)26-18(27)11-16(19(26)17-13-24-25(4)14-17)12-23-20(28)15-5-7-22(8-6-15)9-10-22/h13-16,19H,5-12H2,1-4H3,(H,23,28)/t16-,19+/m1/s1
InChIKeyMNQITKHDMMWBSO-APWZRJJASA-N
MW386.54 g/mol
LogP3.19
Rot. Bonds4

About N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide

N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide (PubChem CID 138036168) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide
PubChem CID138036168
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC NameN-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide
SMILESCn1cc([C@@H]2[C@@H](CNC(=O)C3CCC4(CC3)CC4)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C22H34N4O2/c1-21(2,3)26-18(27)11-16(19(26)17-13-24-25(4)14-17)12-23-20(28)15-5-7-22(8-6-15)9-10-22/h13-16,19H,5-12H2,1-4H3,(H,23,28)/t16-,19+/m1/s1
InChIKeyMNQITKHDMMWBSO-APWZRJJASA-N
XLogP3.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-5-fluoropyridine-3-carboxamide
CID 138036174
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 128994607
(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 129323788
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine
CID 120672125
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 120672124
N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 128967348
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 128966523
(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128992688
(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
CID 124864432
1-tert-butyl-4-[5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-yl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 167983220
methyl (2R,3R)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxylate
CID 99963832
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide (CID 138036168) is N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide is Cn1cc([C@@H]2[C@@H](CNC(=O)C3CCC4(CC3)CC4)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide?
The InChIKey is MNQITKHDMMWBSO-APWZRJJASA-N. The full InChI is InChI=1S/C22H34N4O2/c1-21(2,3)26-18(27)11-16(19(26)17-13-24-25(4)14-17)12-23-20(28)15-5-7-22(8-6-15)9-10-22/h13-16,19H,5-12H2,1-4H3,(H,23,28)/t16-,19+/m1/s1.
What are the key properties of N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide?
N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 138036168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).