tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate

C17H30N2O3 — CID 102325622

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCN[C@@H](CC=C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-8-10-13(18-11-9-2)14-12-21-17(6,7)19(14)15(20)22-16(3,4)5/h8-9,13-14,18H,1-2,10-12H2,3-7H3/t13-,14-/m0/s1
InChIKeyRWBLCOZHVANZQO-KBPBESRZSA-N
MW310.44 g/mol
LogP3.08
Rot. Bonds6

About tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 102325622) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID102325622
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCN[C@@H](CC=C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-8-10-13(18-11-9-2)14-12-21-17(6,7)19(14)15(20)22-16(3,4)5/h8-9,13-14,18H,1-2,10-12H2,3-7H3/t13-,14-/m0/s1
InChIKeyRWBLCOZHVANZQO-KBPBESRZSA-N
XLogP3.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-oxo-1,3-oxazolidin-3-yl)but-3-enyl]carbamate
CID 54460263
tert-butyl 4-[[[6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91203347
tert-butyl N-[4-[bis(prop-2-enyl)amino]oxolan-3-yl]carbamate
CID 118034881
tert-butyl N-[(3R,4R)-4-[bis(prop-2-enyl)amino]oxolan-3-yl]carbamate
CID 122438641
Tert-butyl [trans-4-(diprop-2-en-1-ylamino)tetrahydrofuran-3-yl]carbamate
CID 131732612
tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate
CID 131977524
tert-butyl (4R,5S)-4-(aminomethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10612126
tert-butyl (4S,5R)-4-(aminomethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10802002
tert-butyl (4R,5S)-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11025072
tert-butyl (4R)-4-[1-[acetyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 44471313
tert-butyl (4R)-2,2-dimethyl-4-[1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 101488680
tert-butyl (4R)-4-[(1S)-1-aminoprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101491098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate (CID 102325622) is tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate is C=CCN[C@@H](CC=C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is RWBLCOZHVANZQO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-8-10-13(18-11-9-2)14-12-21-17(6,7)19(14)15(20)22-16(3,4)5/h8-9,13-14,18H,1-2,10-12H2,3-7H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-(prop-2-enylamino)but-3-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).