tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate

C15H21N3O2 — CID 20754867

IUPACtert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate
SMILES[C-]#[N+]c1cccc(N(NCCC)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21N3O2/c1-6-10-17-18(14(19)20-15(2,3)4)13-9-7-8-12(11-13)16-5/h7-9,11,17H,6,10H2,1-4H3
InChIKeyYEOKWPOJBNSJDM-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate

tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate (PubChem CID 20754867) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate
PubChem CID20754867
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate
SMILES[C-]#[N+]c1cccc(N(NCCC)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21N3O2/c1-6-10-17-18(14(19)20-15(2,3)4)13-9-7-8-12(11-13)16-5/h7-9,11,17H,6,10H2,1-4H3
InChIKeyYEOKWPOJBNSJDM-UHFFFAOYSA-N
XLogP3.89
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(3-isocyanophenyl)-N-(propylamino)carbamate?
The IUPAC name of tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate (CID 20754867) is tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate is [C-]#[N+]c1cccc(N(NCCC)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate?
The InChIKey is YEOKWPOJBNSJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-6-10-17-18(14(19)20-15(2,3)4)13-9-7-8-12(11-13)16-5/h7-9,11,17H,6,10H2,1-4H3.
What are the key properties of tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate?
tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate has a molecular weight of 275.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate is sourced from PubChem (CID 20754867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).