(4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one

C19H26N2O4 — CID 166004643

IUPAC(4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCC1(C)Cc2cc(N)c(OC3[C@H]4CCCN4C(=O)OC3(C)C)cc2O1
InChIInChI=1S/C19H26N2O4/c1-18(2)10-11-8-12(20)15(9-14(11)24-18)23-16-13-6-5-7-21(13)17(22)25-19(16,3)4/h8-9,13,16H,5-7,10,20H2,1-4H3/t13-,16?/m1/s1
InChIKeyNSTPXHASMIWJJZ-JBZHPUCOSA-N
MW346.43 g/mol
LogP3.12
Rot. Bonds2

About (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one

(4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one (PubChem CID 166004643) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one
PubChem CID166004643
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCC1(C)Cc2cc(N)c(OC3[C@H]4CCCN4C(=O)OC3(C)C)cc2O1
InChIInChI=1S/C19H26N2O4/c1-18(2)10-11-8-12(20)15(9-14(11)24-18)23-16-13-6-5-7-21(13)17(22)25-19(16,3)4/h8-9,13,16H,5-7,10,20H2,1-4H3/t13-,16?/m1/s1
InChIKeyNSTPXHASMIWJJZ-JBZHPUCOSA-N
XLogP3.12
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
CID 168884573
(5-Amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)carbamic acid
CID 169706299
Tert-butyl 4-[[[4-fluoro-6-hydroxy-5-(4-methylidene-1-oxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate
CID 168884479
6-Methoxy-3-methyl-5-[[(2-phenylpiperidin-3-yl)amino]methyl]-1,3-benzoxazol-2-one
CID 54456766
6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one
CID 57207715
5-[Amino-(2-phenylpiperidin-3-yl)methyl]-6-methoxy-3-methyl-1,3-benzoxazol-2-one
CID 69721236
2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
CID 129284292
2-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
CID 129284295
2-[(3R)-3-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
CID 129284543
2-[3-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
CID 129284544
(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid
CID 129284640
3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid
CID 129284642

Frequently Asked Questions

What is the IUPAC name of (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one (CID 166004643) is (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one is CC1(C)Cc2cc(N)c(OC3[C@H]4CCCN4C(=O)OC3(C)C)cc2O1.
What is the InChIKey of (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one?
The InChIKey is NSTPXHASMIWJJZ-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2)10-11-8-12(20)15(9-14(11)24-18)23-16-13-6-5-7-21(13)17(22)25-19(16,3)4/h8-9,13,16H,5-7,10,20H2,1-4H3/t13-,16?/m1/s1.
What are the key properties of (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one?
(4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxy]-3,3-dimethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 166004643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).