methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C14H23NO4 — CID 174872824

IUPACmethyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C(=O)OC(C)(C)C)C1C=CC1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15(10-8-7-9-10)14(4,5)11(16)18-6/h7-8,10H,9H2,1-6H3
InChIKeySZSAJAVHOVHLAL-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 174872824) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID174872824
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C(=O)OC(C)(C)C)C1C=CC1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15(10-8-7-9-10)14(4,5)11(16)18-6/h7-8,10H,9H2,1-6H3
InChIKeySZSAJAVHOVHLAL-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
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
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 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 10707091
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate
CID 42636781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 174872824) is methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)N(C(=O)OC(C)(C)C)C1C=CC1.
What is the InChIKey of methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is SZSAJAVHOVHLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15(10-8-7-9-10)14(4,5)11(16)18-6/h7-8,10H,9H2,1-6H3.
What are the key properties of methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 269.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclobut-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 174872824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).