tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate

C20H31NO4 — CID 102479341

IUPACtert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate
SMILESCCCCC(=O)C[C@@H](C)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-6-7-13-18(22)14-16(2)21(19(23)25-20(3,4)5)24-15-17-11-9-8-10-12-17/h8-12,16H,6-7,13-15H2,1-5H3/t16-/m1/s1
InChIKeyFTLSCORZBZMYOO-MRXNPFEDSA-N
MW349.47 g/mol
LogP4.89
Rot. Bonds9

About tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate (PubChem CID 102479341) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate
PubChem CID102479341
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate
SMILESCCCCC(=O)C[C@@H](C)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-6-7-13-18(22)14-16(2)21(19(23)25-20(3,4)5)24-15-17-11-9-8-10-12-17/h8-12,16H,6-7,13-15H2,1-5H3/t16-/m1/s1
InChIKeyFTLSCORZBZMYOO-MRXNPFEDSA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.89
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-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate (CID 102479341) is tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate is CCCCC(=O)C[C@@H](C)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate?
The InChIKey is FTLSCORZBZMYOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-7-13-18(22)14-16(2)21(19(23)25-20(3,4)5)24-15-17-11-9-8-10-12-17/h8-12,16H,6-7,13-15H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate has a molecular weight of 349.47 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-oxooctan-2-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).