tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate

C22H35NO4 — CID 102479342

IUPACtert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate
SMILESCCCCC(=O)C[C@@H](CCC)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO4/c1-6-8-15-20(24)16-19(12-7-2)23(21(25)27-22(3,4)5)26-17-18-13-10-9-11-14-18/h9-11,13-14,19H,6-8,12,15-17H2,1-5H3/t19-/m1/s1
InChIKeyKMKJXTCKWLWDKS-LJQANCHMSA-N
MW377.53 g/mol
LogP5.67
Rot. Bonds11

About tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate (PubChem CID 102479342) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate
PubChem CID102479342
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nametert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate
SMILESCCCCC(=O)C[C@@H](CCC)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO4/c1-6-8-15-20(24)16-19(12-7-2)23(21(25)27-22(3,4)5)26-17-18-13-10-9-11-14-18/h9-11,13-14,19H,6-8,12,15-17H2,1-5H3/t19-/m1/s1
InChIKeyKMKJXTCKWLWDKS-LJQANCHMSA-N
XLogP5.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate (CID 102479342) is tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate is CCCCC(=O)C[C@@H](CCC)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate?
The InChIKey is KMKJXTCKWLWDKS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H35NO4/c1-6-8-15-20(24)16-19(12-7-2)23(21(25)27-22(3,4)5)26-17-18-13-10-9-11-14-18/h9-11,13-14,19H,6-8,12,15-17H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate has a molecular weight of 377.53 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-6-oxodecan-4-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).