tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate

C17H30N2O4 — CID 89131604

IUPACtert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-8-9-13-10-12(18-14(20)22-16(2,3)4)11-19(13)15(21)23-17(5,6)7/h8,12-13H,1,9-11H2,2-7H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyWXCUMPHAAJLCRE-QWHCGFSZSA-N
MW326.44 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 89131604) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID89131604
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-8-9-13-10-12(18-14(20)22-16(2,3)4)11-19(13)15(21)23-17(5,6)7/h8,12-13H,1,9-11H2,2-7H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyWXCUMPHAAJLCRE-QWHCGFSZSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate (CID 89131604) is tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is WXCUMPHAAJLCRE-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-8-9-13-10-12(18-14(20)22-16(2,3)4)11-19(13)15(21)23-17(5,6)7/h8,12-13H,1,9-11H2,2-7H3,(H,18,20)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 89131604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).