tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate

C21H27NO3 — CID 169443071

IUPACtert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
SMILESCc1ccccc1O[C@H](CCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-16-10-8-9-13-18(16)24-19(17-11-6-5-7-12-17)14-15-22-20(23)25-21(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyLXNOOWBTHTXIDQ-LJQANCHMSA-N
MW341.45 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate

tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate (PubChem CID 169443071) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
PubChem CID169443071
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nametert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
SMILESCc1ccccc1O[C@H](CCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-16-10-8-9-13-18(16)24-19(17-11-6-5-7-12-17)14-15-22-20(23)25-21(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyLXNOOWBTHTXIDQ-LJQANCHMSA-N
XLogP5.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
CID 95145487
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
CID 102389343
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate
CID 11771229
ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate (CID 169443071) is tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate is Cc1ccccc1O[C@H](CCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate?
The InChIKey is LXNOOWBTHTXIDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27NO3/c1-16-10-8-9-13-18(16)24-19(17-11-6-5-7-12-17)14-15-22-20(23)25-21(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate?
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate is sourced from PubChem (CID 169443071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).