(3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C22H30N6O4 — CID 167919210

IUPAC(3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCOC(C)C(=O)N1CCC(N2C(=O)O[C@H]3CN(Cc4ccc5c(c4)nnn5C)C[C@H]32)C1
InChIInChI=1S/C22H30N6O4/c1-4-31-14(2)21(29)27-8-7-16(11-27)28-19-12-26(13-20(19)32-22(28)30)10-15-5-6-18-17(9-15)23-24-25(18)3/h5-6,9,14,16,19-20H,4,7-8,10-13H2,1-3H3/t14?,16?,19-,20+/m1/s1
InChIKeyFGBZNNCNFWEEHQ-YUNSAGIJSA-N
MW442.52 g/mol
LogP1.00
Rot. Bonds6

About (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 167919210) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID167919210
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name(3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCOC(C)C(=O)N1CCC(N2C(=O)O[C@H]3CN(Cc4ccc5c(c4)nnn5C)C[C@H]32)C1
InChIInChI=1S/C22H30N6O4/c1-4-31-14(2)21(29)27-8-7-16(11-27)28-19-12-26(13-20(19)32-22(28)30)10-15-5-6-18-17(9-15)23-24-25(18)3/h5-6,9,14,16,19-20H,4,7-8,10-13H2,1-3H3/t14?,16?,19-,20+/m1/s1
InChIKeyFGBZNNCNFWEEHQ-YUNSAGIJSA-N
XLogP1.00
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 167870571
1-[1-[(1-methylbenzotriazol-5-yl)methyl]piperidin-4-yl]pyridin-2-one
CID 166308659
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid
CID 171686954
N-[1-[(3S)-1-[(2R)-2-ethoxypropanoyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129327404
4-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909731
(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 44568628
2-[3-hydroxy-1-[(1-methylbenzotriazol-5-yl)methyl]piperidin-3-yl]acetamide
CID 154746567
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
(4aS,8aR)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582
1-methyl-5-(2-methylpropyl)benzotriazole
CID 59731307
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 167919210) is (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCOC(C)C(=O)N1CCC(N2C(=O)O[C@H]3CN(Cc4ccc5c(c4)nnn5C)C[C@H]32)C1.
What is the InChIKey of (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is FGBZNNCNFWEEHQ-YUNSAGIJSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-4-31-14(2)21(29)27-8-7-16(11-27)28-19-12-26(13-20(19)32-22(28)30)10-15-5-6-18-17(9-15)23-24-25(18)3/h5-6,9,14,16,19-20H,4,7-8,10-13H2,1-3H3/t14?,16?,19-,20+/m1/s1.
What are the key properties of (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 442.52 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[1-(2-ethoxypropanoyl)pyrrolidin-3-yl]-5-[(1-methylbenzotriazol-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 167919210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).