methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate

C14H23NO4 — CID 166866940

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)N(CC(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-8-11(12(16)18-7)15(9-10(2)3)13(17)19-14(4,5)6/h8,11H,1-2,9H2,3-7H3/t11-/m0/s1
InChIKeyQZPWUPSFWRGFMA-NSHDSACASA-N
MW269.34 g/mol
LogP2.53
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate (PubChem CID 166866940) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate
PubChem CID166866940
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)N(CC(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-8-11(12(16)18-7)15(9-10(2)3)13(17)19-14(4,5)6/h8,11H,1-2,9H2,3-7H3/t11-/m0/s1
InChIKeyQZPWUPSFWRGFMA-NSHDSACASA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-Tert-butyl 2-methyl 1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 102479986
1-tert-butyl 2-methyl 2-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 10198668
1-Tert-butyl 2-methyl 2-methyl-1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 154814228
O1-Tert-butyl O2-methyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 164886556
1-Tert-butyl 2-methyl 2,3-dihydropyridine-1,2(6H)-dicarboxylate
CID 10999160
Methyl 2-[[(1,1-dimethylethoxy)carbonyl]-2-propen-1-ylamino]-4-pentenoate
CID 11108397
(S)-di-tert-butyl1H-pyrrole-1,2(2H,5H)-dicarboxylate
CID 58263205
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729823

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate (CID 166866940) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate is C=C[C@@H](C(=O)OC)N(CC(=C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate?
The InChIKey is QZPWUPSFWRGFMA-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO4/c1-8-11(12(16)18-7)15(9-10(2)3)13(17)19-14(4,5)6/h8,11H,1-2,9H2,3-7H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate has a molecular weight of 269.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate is sourced from PubChem (CID 166866940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).