5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

C21H27N3O4 — CID 130395310

IUPAC5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(CN2C[C@H](C)[C@H](NC(=O)c3cc(C4CC4)on3)C2)c1OC
InChIInChI=1S/C21H27N3O4/c1-13-10-24(11-15-5-4-6-18(26-2)20(15)27-3)12-17(13)22-21(25)16-9-19(28-23-16)14-7-8-14/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3,(H,22,25)/t13-,17+/m0/s1
InChIKeyAVCKNPSZMCYYKU-SUMWQHHRSA-N
MW385.46 g/mol
LogP2.82
Rot. Bonds7

About 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 130395310) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID130395310
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(CN2C[C@H](C)[C@H](NC(=O)c3cc(C4CC4)on3)C2)c1OC
InChIInChI=1S/C21H27N3O4/c1-13-10-24(11-15-5-4-6-18(26-2)20(15)27-3)12-17(13)22-21(25)16-9-19(28-23-16)14-7-8-14/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3,(H,22,25)/t13-,17+/m0/s1
InChIKeyAVCKNPSZMCYYKU-SUMWQHHRSA-N
XLogP2.82
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (CID 130395310) is 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is COc1cccc(CN2C[C@H](C)[C@H](NC(=O)c3cc(C4CC4)on3)C2)c1OC.
What is the InChIKey of 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is AVCKNPSZMCYYKU-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13-10-24(11-15-5-4-6-18(26-2)20(15)27-3)12-17(13)22-21(25)16-9-19(28-23-16)14-7-8-14/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3,(H,22,25)/t13-,17+/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130395310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).