2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide

C22H30N4O3 — CID 167969620

IUPAC2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)C2)C2CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-14-2-4-15(5-3-14)21(16-6-7-16)24-20(27)13-25-9-8-17(12-25)26-18-10-23-11-19(18)29-22(26)28/h2-5,16-19,21,23H,6-13H2,1H3,(H,24,27)/t17?,18-,19+,21?/m1/s1
InChIKeyLJUWDPPFLHWOHD-LSNYBQGISA-N
MW398.51 g/mol
LogP1.43
Rot. Bonds6

About 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide

2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide (PubChem CID 167969620) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
PubChem CID167969620
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)C2)C2CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-14-2-4-15(5-3-14)21(16-6-7-16)24-20(27)13-25-9-8-17(12-25)26-18-10-23-11-19(18)29-22(26)28/h2-5,16-19,21,23H,6-13H2,1H3,(H,24,27)/t17?,18-,19+,21?/m1/s1
InChIKeyLJUWDPPFLHWOHD-LSNYBQGISA-N
XLogP1.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]acetamide
CID 95348606
2-(4-cyclohexyloxypiperidin-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 86873908
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 55524481
N-[cyclopropyl-(4-methylphenyl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55830599
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46558763
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetamide
CID 95289306
ethyl (2R)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
CID 100899663
ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
CID 100899662
1-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907923
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113849
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 95924688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide (CID 167969620) is 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide is Cc1ccc(C(NC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)C2)C2CC2)cc1.
What is the InChIKey of 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide?
The InChIKey is LJUWDPPFLHWOHD-LSNYBQGISA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-2-4-15(5-3-14)21(16-6-7-16)24-20(27)13-25-9-8-17(12-25)26-18-10-23-11-19(18)29-22(26)28/h2-5,16-19,21,23H,6-13H2,1H3,(H,24,27)/t17?,18-,19+,21?/m1/s1.
What are the key properties of 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide?
2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 167969620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).