tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate

C22H37N3O6 — CID 11524971

IUPACtert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate
SMILESC=C(C)C[C@H]1C(=O)OC[C@H](C(C)C)N1/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O6/c1-13(2)11-15-17(26)29-12-16(14(3)4)25(15)18(23-19(27)30-21(5,6)7)24-20(28)31-22(8,9)10/h14-16H,1,11-12H2,2-10H3,(H,23,24,27,28)/t15-,16+/m0/s1
InChIKeyLXBLRFUJQLFZQR-JKSUJKDBSA-N
MW439.55 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate (PubChem CID 11524971) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate
PubChem CID11524971
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate
SMILESC=C(C)C[C@H]1C(=O)OC[C@H](C(C)C)N1/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O6/c1-13(2)11-15-17(26)29-12-16(14(3)4)25(15)18(23-19(27)30-21(5,6)7)24-20(28)31-22(8,9)10/h14-16H,1,11-12H2,2-10H3,(H,23,24,27,28)/t15-,16+/m0/s1
InChIKeyLXBLRFUJQLFZQR-JKSUJKDBSA-N
XLogP4.02
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate (CID 11524971) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate is C=C(C)C[C@H]1C(=O)OC[C@H](C(C)C)N1/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate?
The InChIKey is LXBLRFUJQLFZQR-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-13(2)11-15-17(26)29-12-16(14(3)4)25(15)18(23-19(27)30-21(5,6)7)24-20(28)31-22(8,9)10/h14-16H,1,11-12H2,2-10H3,(H,23,24,27,28)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate?
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate has a molecular weight of 439.55 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate is sourced from PubChem (CID 11524971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).