tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen

C13H19NO3 — CID 143920464

IUPACtert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NCc1ccc(C=O)cc1.[H][H]
InChIInChI=1S/C13H17NO3.H2/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10;/h4-7,9H,8H2,1-3H3,(H,14,16);1H
InChIKeyLNLTZETVIACSCL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen

tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen (PubChem CID 143920464) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
PubChem CID143920464
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NCc1ccc(C=O)cc1.[H][H]
InChIInChI=1S/C13H17NO3.H2/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10;/h4-7,9H,8H2,1-3H3,(H,14,16);1H
InChIKeyLNLTZETVIACSCL-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886
dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
CID 82581311
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen (CID 143920464) is tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NCc1ccc(C=O)cc1.[H][H].
What is the InChIKey of tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen?
The InChIKey is LNLTZETVIACSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.H2/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10;/h4-7,9H,8H2,1-3H3,(H,14,16);1H.
What are the key properties of tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen?
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen has a molecular weight of 237.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen is sourced from PubChem (CID 143920464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).