tert-butyl N-(3-cyanopropyl)carbamate

C9H16N2O2 — CID 23598215

IUPACtert-butyl N-(3-cyanopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC#N
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5,7H2,1-3H3,(H,11,12)
InChIKeyHATNBHAMKDNLMC-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl N-(3-cyanopropyl)carbamate

tert-butyl N-(3-cyanopropyl)carbamate (PubChem CID 23598215) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl N-(3-cyanopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyanopropyl)carbamate
PubChem CID23598215
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl N-(3-cyanopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC#N
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5,7H2,1-3H3,(H,11,12)
InChIKeyHATNBHAMKDNLMC-UHFFFAOYSA-N
XLogP1.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyanopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-cyanopropyl)carbamate (CID 23598215) is tert-butyl N-(3-cyanopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-cyanopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-cyanopropyl)carbamate is CC(C)(C)OC(=O)NCCCC#N.
What is the InChIKey of tert-butyl N-(3-cyanopropyl)carbamate?
The InChIKey is HATNBHAMKDNLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5,7H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(3-cyanopropyl)carbamate?
tert-butyl N-(3-cyanopropyl)carbamate has a molecular weight of 184.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyanopropyl)carbamate is sourced from PubChem (CID 23598215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).