tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H32N2O3 — CID 90799248

IUPACtert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC=C(C=C)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CN(C)C
InChIInChI=1S/C19H32N2O3/c1-10-12-14(11-2)16-15(13-20(8)9)21(19(6,7)23-16)17(22)24-18(3,4)5/h10-12,15-16H,1-2,13H2,3-9H3/t15-,16-/m1/s1
InChIKeyKQDPNIXOYULKOP-HZPDHXFCSA-N
MW336.48 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 90799248) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID90799248
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC=C(C=C)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CN(C)C
InChIInChI=1S/C19H32N2O3/c1-10-12-14(11-2)16-15(13-20(8)9)21(19(6,7)23-16)17(22)24-18(3,4)5/h10-12,15-16H,1-2,13H2,3-9H3/t15-,16-/m1/s1
InChIKeyKQDPNIXOYULKOP-HZPDHXFCSA-N
XLogP3.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 90799248) is tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CC=C(C=C)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CN(C)C.
What is the InChIKey of tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KQDPNIXOYULKOP-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-10-12-14(11-2)16-15(13-20(8)9)21(19(6,7)23-16)17(22)24-18(3,4)5/h10-12,15-16H,1-2,13H2,3-9H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 90799248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).