tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate

C12H16N2O4 — CID 2543493

IUPACtert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)/C=C/c1ccco1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-13-10(15)7-6-9-5-4-8-17-9/h4-8H,1-3H3,(H,13,15)(H,14,16)/b7-6+
InChIKeyIVFASNRIBUDRSS-VOTSOKGWSA-N
MW252.27 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate

tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate (PubChem CID 2543493) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
PubChem CID2543493
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)/C=C/c1ccco1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-13-10(15)7-6-9-5-4-8-17-9/h4-8H,1-3H3,(H,13,15)(H,14,16)/b7-6+
InChIKeyIVFASNRIBUDRSS-VOTSOKGWSA-N
XLogP1.85
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 4876281
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N'-[3-(furan-2-yl)prop-2-enoyl]-4-methylbenzohydrazide
CID 5254255
N'-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-methoxybenzohydrazide
CID 922444
2-[4-(dimethylamino)phenyl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 45109657
1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylurea
CID 695806
4-ethyl-N'-[3-(furan-2-yl)prop-2-enoyl]benzohydrazide
CID 78537225
2-naphthalen-2-yloxyethyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 6734368
O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
CID 102351235
(E)-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 75408048
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 6735862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate (CID 2543493) is tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)/C=C/c1ccco1.
What is the InChIKey of tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The InChIKey is IVFASNRIBUDRSS-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-13-10(15)7-6-9-5-4-8-17-9/h4-8H,1-3H3,(H,13,15)(H,14,16)/b7-6+.
What are the key properties of tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate has a molecular weight of 252.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate is sourced from PubChem (CID 2543493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).