(3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one

C14H18N2O4 — CID 143170737

IUPAC(3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
SMILESCc1ccccc1CN1OC(CO)[C@@]2(N)COC(=O)[C@@H]12
InChIInChI=1S/C14H18N2O4/c1-9-4-2-3-5-10(9)6-16-12-13(18)19-8-14(12,15)11(7-17)20-16/h2-5,11-12,17H,6-8,15H2,1H3/t11?,12-,14+/m1/s1
InChIKeyUAXQEXFFRZROLW-AOUZGSJDSA-N
MW278.31 g/mol
LogP-0.27
Rot. Bonds3

About (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one

(3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one (PubChem CID 143170737) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
PubChem CID143170737
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
SMILESCc1ccccc1CN1OC(CO)[C@@]2(N)COC(=O)[C@@H]12
InChIInChI=1S/C14H18N2O4/c1-9-4-2-3-5-10(9)6-16-12-13(18)19-8-14(12,15)11(7-17)20-16/h2-5,11-12,17H,6-8,15H2,1H3/t11?,12-,14+/m1/s1
InChIKeyUAXQEXFFRZROLW-AOUZGSJDSA-N
XLogP-0.27
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one with MolForge

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Related Compounds

4-methyl-1-[(2-methylphenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 143170364
4,4-dimethyl-2-[(2-methylphenyl)methyl]-1,2-oxazolidin-3-one
CID 13192567
4-methyl-3-[(2-methylphenyl)methyl]-4-piperidin-4-yl-1,3-oxazolidin-2-one
CID 115064180
1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid
CID 82472302
3-[4-methyl-3-[(2-methylphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 115064700
3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70770021
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
4,4-dimethyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 82134008
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
8-[2-(2-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668836
5-(3-aminopropyl)-4-[(2-methylphenyl)methyl]morpholin-3-one
CID 115060596

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one (CID 143170737) is (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one is Cc1ccccc1CN1OC(CO)[C@@]2(N)COC(=O)[C@@H]12.
What is the InChIKey of (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
The InChIKey is UAXQEXFFRZROLW-AOUZGSJDSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-4-2-3-5-10(9)6-16-12-13(18)19-8-14(12,15)11(7-17)20-16/h2-5,11-12,17H,6-8,15H2,1H3/t11?,12-,14+/m1/s1.
What are the key properties of (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
(3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one has a molecular weight of 278.31 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-amino-3-(hydroxymethyl)-1-[(2-methylphenyl)methyl]-4,6a-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 143170737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).