tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate

C18H21N3O4 — CID 164753912

IUPACtert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(C(=O)NOCc2ccccc2)c1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)20-15-9-14(10-19-11-15)16(22)21-24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyXOAPRKRTLICNTK-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate

tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate (PubChem CID 164753912) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
PubChem CID164753912
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(C(=O)NOCc2ccccc2)c1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)20-15-9-14(10-19-11-15)16(22)21-24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyXOAPRKRTLICNTK-UHFFFAOYSA-N
XLogP3.29
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl N-(5-hydroxy-3-pyridinyl)carbamate
CID 57421818
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 53401501
tert-butyl N-(5-trimethylstannyl-3-pyridinyl)carbamate
CID 131735483
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
5-(benzylamino)-N-(3,5-dichlorophenyl)pyridine-3-carboxamide
CID 109231930
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate (CID 164753912) is tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cncc(C(=O)NOCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate?
The InChIKey is XOAPRKRTLICNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)20-15-9-14(10-19-11-15)16(22)21-24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate?
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 164753912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).