ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate

C14H23NO4 — CID 22325126

IUPACethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO4/c1-6-18-11(16)7-8-14(9-10-14)15(5)12(17)19-13(2,3)4/h7-8H,6,9-10H2,1-5H3/b8-7+
InChIKeyBFEXHZCSVXTSMS-BQYQJAHWSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds4

About ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate

ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate (PubChem CID 22325126) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
PubChem CID22325126
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO4/c1-6-18-11(16)7-8-14(9-10-14)15(5)12(17)19-13(2,3)4/h7-8H,6,9-10H2,1-5H3/b8-7+
InChIKeyBFEXHZCSVXTSMS-BQYQJAHWSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate
CID 70280945
ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 57293438
tert-butyl N-[1-(2-ethoxyacetyl)cyclopropyl]-N-methylcarbamate
CID 165471468
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate
CID 25185099
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate
CID 15313121
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate (CID 22325126) is ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate is CCOC(=O)/C=C/C1(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate?
The InChIKey is BFEXHZCSVXTSMS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-18-11(16)7-8-14(9-10-14)15(5)12(17)19-13(2,3)4/h7-8H,6,9-10H2,1-5H3/b8-7+.
What are the key properties of ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate?
ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate is sourced from PubChem (CID 22325126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).