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

C16H28N2O3 — CID 101491103

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCN[C@H](C=C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-8-10-17-12(9-2)13-11-20-16(6,7)18(13)14(19)21-15(3,4)5/h8-9,12-13,17H,1-2,10-11H2,3-7H3/t12-,13+/m1/s1
InChIKeyQUGPLTMUFPAQSU-OLZOCXBDSA-N
MW296.41 g/mol
LogP2.69
Rot. Bonds5

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

tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 101491103) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID101491103
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCN[C@H](C=C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-8-10-17-12(9-2)13-11-20-16(6,7)18(13)14(19)21-15(3,4)5/h8-9,12-13,17H,1-2,10-11H2,3-7H3/t12-,13+/m1/s1
InChIKeyQUGPLTMUFPAQSU-OLZOCXBDSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.69
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 2,2,5-trimethyl-4-[(prop-2-enylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 72100696
tert-butyl N-[2-(2-oxo-1,3-oxazolidin-3-yl)but-3-enyl]carbamate
CID 54460263
1,1-dimethylethyl {2-[(4S)-2,2-dimethyl-4-(2-propen-1-yl)-1,3-oxazolidin-3-yl]-2-oxoethyl}carbamate
CID 59396014
tert-butyl N-[2-(2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidin-3-yl)-2-oxoethyl]carbamate
CID 72287427
(1,1,1,3,3-pentadeuterio-2-methylpropan-2-yl) N-deuterio-N-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]carbamate
CID 87499463
tert-butyl 4-[[[6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91203347
butyl N-[4-[bis(prop-2-enyl)amino]oxolan-3-yl]carbamate
CID 118024510
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 N-[(3R,4R)-4-[bis(prop-2-enyl)amino]oxolan-3-yl]carbamate;(3S,4S)-oxolane-3,4-diamine
CID 157781842
tert-butyl (4R,5S)-4-(aminomethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10612126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate (CID 101491103) is tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate is C=CCN[C@H](C=C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is QUGPLTMUFPAQSU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-8-10-17-12(9-2)13-11-20-16(6,7)18(13)14(19)21-15(3,4)5/h8-9,12-13,17H,1-2,10-11H2,3-7H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.69, 5 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-[(1R)-1-(prop-2-enylamino)prop-2-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101491103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).