tert-butyl N-(3-phenylprop-2-enoyl)carbamate

C14H17NO3 — CID 123902044

IUPACtert-butyl N-(3-phenylprop-2-enoyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-12(16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16,17)
InChIKeyGEHFPAXZXLRBTN-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl N-(3-phenylprop-2-enoyl)carbamate

tert-butyl N-(3-phenylprop-2-enoyl)carbamate (PubChem CID 123902044) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl N-(3-phenylprop-2-enoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-phenylprop-2-enoyl)carbamate
PubChem CID123902044
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl N-(3-phenylprop-2-enoyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-12(16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16,17)
InChIKeyGEHFPAXZXLRBTN-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.75
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

2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
tert-butyl N-[(Z)-1,3-diphenylprop-1-en-2-yl]carbamate
CID 102211482
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
(Z)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]prop-2-enoic acid
CID 92899678
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
3-phenyl-N-(2,2,2-trifluoroacetyl)prop-2-enamide
CID 57300906
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-phenylprop-2-enoyl)carbamate?
The IUPAC name of tert-butyl N-(3-phenylprop-2-enoyl)carbamate (CID 123902044) is tert-butyl N-(3-phenylprop-2-enoyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-phenylprop-2-enoyl)carbamate?
The canonical SMILES for tert-butyl N-(3-phenylprop-2-enoyl)carbamate is CC(C)(C)OC(=O)NC(=O)C=Cc1ccccc1.
What is the InChIKey of tert-butyl N-(3-phenylprop-2-enoyl)carbamate?
The InChIKey is GEHFPAXZXLRBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-12(16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl N-(3-phenylprop-2-enoyl)carbamate?
tert-butyl N-(3-phenylprop-2-enoyl)carbamate has a molecular weight of 247.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-phenylprop-2-enoyl)carbamate is sourced from PubChem (CID 123902044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).