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

C21H23NO3 — CID 170993459

IUPACtert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(24)22(16-18-12-8-5-9-13-18)19(23)15-14-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3
InChIKeyDKOHGBFXQMXEHP-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.66
Rot. Bonds4

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

tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate (PubChem CID 170993459) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
PubChem CID170993459
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(24)22(16-18-12-8-5-9-13-18)19(23)15-14-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3
InChIKeyDKOHGBFXQMXEHP-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
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 N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate
CID 154711768
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
(E)-N-carbamoyl-N-ethyl-3-phenylprop-2-enamide
CID 70155111
tert-butyl N-benzyl-N-(naphthalene-2-carbonyl)carbamate
CID 101149303
(E)-N-acetyl-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273810
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate (CID 170993459) is tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate?
The InChIKey is DKOHGBFXQMXEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)25-20(24)22(16-18-12-8-5-9-13-18)19(23)15-14-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate?
tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate has a molecular weight of 337.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate is sourced from PubChem (CID 170993459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).