(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C21H29NO2 — CID 10245901

IUPAC(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=CCC[C@]1(Cc2ccccc2)C[C@@]2(C)OC[C@H](C(C)C)N2C1=O
InChIInChI=1S/C21H29NO2/c1-5-6-12-21(13-17-10-8-7-9-11-17)15-20(4)22(19(21)23)18(14-24-20)16(2)3/h5,7-11,16,18H,1,6,12-15H2,2-4H3/t18-,20-,21+/m1/s1
InChIKeyFIUHPTOHWXWZRT-NRSPTQNISA-N
MW327.47 g/mol
LogP4.18
Rot. Bonds6

About (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10245901) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10245901
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=CCC[C@]1(Cc2ccccc2)C[C@@]2(C)OC[C@H](C(C)C)N2C1=O
InChIInChI=1S/C21H29NO2/c1-5-6-12-21(13-17-10-8-7-9-11-17)15-20(4)22(19(21)23)18(14-24-20)16(2)3/h5,7-11,16,18H,1,6,12-15H2,2-4H3/t18-,20-,21+/m1/s1
InChIKeyFIUHPTOHWXWZRT-NRSPTQNISA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,7aS)-7a-but-3-enyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 12154069
(3R,7aS)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 1268179
(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 139246943
tert-butyl (R)-4-((R)-4-benzyl-2-oxooxazolidin-3-yl)-3-cyclopentyl-4-oxobutanoate
CID 140424665
(3S)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 16396060
[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-(3-phenyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 164642605
(3S,7aS)-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359375
(3S)-3-Benzyl-7a-(trifluoromethyl)tetrahydropyrrolo[2,1-b]oxa-zol-5(6H)-one
CID 44464752
(3R)-3-Benzyl-7a-(trifluoromethyl)tetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 72942216
(3R)-3-Benzyl-7a-(difluoromethyl)tetrahydropyrrolo[2,1-b]oxa-zol-5(6H)-one
CID 72942219
2-Benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 141205094
(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 146633900

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 10245901) is (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is C=CCC[C@]1(Cc2ccccc2)C[C@@]2(C)OC[C@H](C(C)C)N2C1=O.
What is the InChIKey of (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is FIUHPTOHWXWZRT-NRSPTQNISA-N. The full InChI is InChI=1S/C21H29NO2/c1-5-6-12-21(13-17-10-8-7-9-11-17)15-20(4)22(19(21)23)18(14-24-20)16(2)3/h5,7-11,16,18H,1,6,12-15H2,2-4H3/t18-,20-,21+/m1/s1.
What are the key properties of (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 327.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10245901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).