N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate

C19H28NO3- — CID 71431538

IUPACN-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate
SMILESCC(C)(C)N(CCCCCCC(=O)Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H29NO3/c1-19(2,3)20(18(22)23)14-10-5-4-9-13-17(21)15-16-11-7-6-8-12-16/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,22,23)/p-1
InChIKeyXJDPBUGTPAMFJA-UHFFFAOYSA-M
MW318.44 g/mol
LogP3.19
Rot. Bonds9

About N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate

N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate (PubChem CID 71431538) has the molecular formula C19H28NO3- and a molecular weight of 318.44 g/mol. Its IUPAC name is N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate
PubChem CID71431538
Molecular FormulaC19H28NO3-
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC NameN-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate
SMILESCC(C)(C)N(CCCCCCC(=O)Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H29NO3/c1-19(2,3)20(18(22)23)14-10-5-4-9-13-17(21)15-16-11-7-6-8-12-16/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,22,23)/p-1
InChIKeyXJDPBUGTPAMFJA-UHFFFAOYSA-M
XLogP3.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate?
The IUPAC name of N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate (CID 71431538) is N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate.
What is the SMILES notation for N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate?
The canonical SMILES for N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate is CC(C)(C)N(CCCCCCC(=O)Cc1ccccc1)C(=O)[O-].
What is the InChIKey of N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate?
The InChIKey is XJDPBUGTPAMFJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H29NO3/c1-19(2,3)20(18(22)23)14-10-5-4-9-13-17(21)15-16-11-7-6-8-12-16/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,22,23)/p-1.
What are the key properties of N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate?
N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate has a molecular weight of 318.44 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(7-oxo-8-phenyloctyl)carbamate is sourced from PubChem (CID 71431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).