tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate

C14H24N4O4 — CID 11426954

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
SMILESCn1cc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H24N4O4/c1-13(2,3)21-11(19)16-18(10-8-15-17(7)9-10)12(20)22-14(4,5)6/h8-9H,1-7H3,(H,16,19)
InChIKeyRCDZJPGLQNWZNW-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate (PubChem CID 11426954) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
PubChem CID11426954
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
SMILESCn1cc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H24N4O4/c1-13(2,3)21-11(19)16-18(10-8-15-17(7)9-10)12(20)22-14(4,5)6/h8-9H,1-7H3,(H,16,19)
InChIKeyRCDZJPGLQNWZNW-UHFFFAOYSA-N
XLogP2.60
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate (CID 11426954) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate is Cn1cc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate?
The InChIKey is RCDZJPGLQNWZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-13(2,3)21-11(19)16-18(10-8-15-17(7)9-10)12(20)22-14(4,5)6/h8-9H,1-7H3,(H,16,19).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate has a molecular weight of 312.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate is sourced from PubChem (CID 11426954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).