tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate

C16H21N3O3 — CID 140808849

IUPACtert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
SMILES[C-]#[N+]c1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19-11-5-10-18-14(20)12-6-8-13(17-4)9-7-12/h6-9H,5,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyDCVQMVVUKRXKOT-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate (PubChem CID 140808849) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
PubChem CID140808849
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
SMILES[C-]#[N+]c1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19-11-5-10-18-14(20)12-6-8-13(17-4)9-7-12/h6-9H,5,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyDCVQMVVUKRXKOT-UHFFFAOYSA-N
XLogP2.88
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
N-butyl-4-isocyanobenzamide
CID 164787175
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[4-[(4-formamidobenzoyl)amino]butyl]carbamate
CID 166946744
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate
CID 87361941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate (CID 140808849) is tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate is [C-]#[N+]c1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate?
The InChIKey is DCVQMVVUKRXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19-11-5-10-18-14(20)12-6-8-13(17-4)9-7-12/h6-9H,5,10-11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 140808849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).