tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate

C12H20N2O3 — CID 163729180

IUPACtert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\C1CCN(C(N)=O)C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-10(15)5-4-9-6-7-14(8-9)11(13)16/h4-5,9H,6-8H2,1-3H3,(H2,13,16)/b5-4-
InChIKeyKYDAVTGWGUBCIR-PLNGDYQASA-N
MW240.30 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate

tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate (PubChem CID 163729180) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
PubChem CID163729180
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\C1CCN(C(N)=O)C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-10(15)5-4-9-6-7-14(8-9)11(13)16/h4-5,9H,6-8H2,1-3H3,(H2,13,16)/b5-4-
InChIKeyKYDAVTGWGUBCIR-PLNGDYQASA-N
XLogP1.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
CID 138732008
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
CID 70246318
(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
CID 164591882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate (CID 163729180) is tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C\C1CCN(C(N)=O)C1.
What is the InChIKey of tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate?
The InChIKey is KYDAVTGWGUBCIR-PLNGDYQASA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-10(15)5-4-9-6-7-14(8-9)11(13)16/h4-5,9H,6-8H2,1-3H3,(H2,13,16)/b5-4-.
What are the key properties of tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate?
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate is sourced from PubChem (CID 163729180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).