(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C16H22N2O2 — CID 11277344

IUPAC(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCC[C@@H](NN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21)C(C)C
InChIInChI=1S/C16H22N2O2/c1-4-13(10(2)3)17-18-15-12-8-6-5-7-11(12)9-14(15)20-16(18)19/h5-8,10,13-15,17H,4,9H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyCDLTTYSMMWLCEO-KFWWJZLASA-N
MW274.36 g/mol
LogP3.04
Rot. Bonds4

About (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 11277344) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID11277344
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCC[C@@H](NN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21)C(C)C
InChIInChI=1S/C16H22N2O2/c1-4-13(10(2)3)17-18-15-12-8-6-5-7-11(12)9-14(15)20-16(18)19/h5-8,10,13-15,17H,4,9H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyCDLTTYSMMWLCEO-KFWWJZLASA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aS-cis)-(-)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10954036
(3aR-cis)-(+)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 11789720
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxazol-2-one
CID 4377951
3-propionyl-(3aS-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10966336
3-propionyl-(3aR-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 15145888
tert-butyl N-[(1S,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 162747065
tert-butyl N-[(1S,2R)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 168256215
(3aR,8bS)-1-amino-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11127070
(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11245023
(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11380194
(3aR,8bS)-1-[(E)-propylideneamino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11470255
(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 101247330

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 11277344) is (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CC[C@@H](NN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21)C(C)C.
What is the InChIKey of (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is CDLTTYSMMWLCEO-KFWWJZLASA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-13(10(2)3)17-18-15-12-8-6-5-7-11(12)9-14(15)20-16(18)19/h5-8,10,13-15,17H,4,9H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 274.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 11277344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).