tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate

C14H18N2O3 — CID 70001681

IUPACtert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
SMILESC=CC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18N2O3/c1-5-12(17)15-10-6-8-11(9-7-10)16-13(18)19-14(2,3)4/h5-9H,1H2,2-4H3,(H,15,17)(H,16,18)
InChIKeyNTFLTMNHKSEPSZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate

tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate (PubChem CID 70001681) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
PubChem CID70001681
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
SMILESC=CC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18N2O3/c1-5-12(17)15-10-6-8-11(9-7-10)16-13(18)19-14(2,3)4/h5-9H,1H2,2-4H3,(H,15,17)(H,16,18)
InChIKeyNTFLTMNHKSEPSZ-UHFFFAOYSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
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tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
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tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
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[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate (CID 70001681) is tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate is C=CC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate?
The InChIKey is NTFLTMNHKSEPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-12(17)15-10-6-8-11(9-7-10)16-13(18)19-14(2,3)4/h5-9H,1H2,2-4H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate?
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 70001681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).