ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate

C14H23NO4 — CID 121208184

IUPACethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
SMILESCCOC(=O)C=C1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)8-10-6-11(7-10)9-15-13(17)19-14(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,15,17)/b10-8-
InChIKeyQSXKBUBVFHFFFP-NTMALXAHSA-N
MW269.34 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate

ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate (PubChem CID 121208184) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
PubChem CID121208184
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
SMILESCCOC(=O)C=C1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)8-10-6-11(7-10)9-15-13(17)19-14(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,15,17)/b10-8-
InChIKeyQSXKBUBVFHFFFP-NTMALXAHSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576
ethyl (2R,6S)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-2-carboxylate
CID 124671359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate?
The IUPAC name of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate (CID 121208184) is ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate?
The canonical SMILES for ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate is CCOC(=O)C=C1CC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate?
The InChIKey is QSXKBUBVFHFFFP-NTMALXAHSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-18-12(16)8-10-6-11(7-10)9-15-13(17)19-14(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,15,17)/b10-8-.
What are the key properties of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate?
ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate has a molecular weight of 269.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate is sourced from PubChem (CID 121208184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).