tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate

C22H25F2NO4 — CID 70235481

IUPACtert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C22H25F2NO4/c1-22(2,3)29-21(27)25-19(14-28-18-12-16(23)11-17(24)13-18)20(26)10-9-15-7-5-4-6-8-15/h4-8,11-13,19H,9-10,14H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyNVUYZSZKYAGADC-IBGZPJMESA-N
MW405.44 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate (PubChem CID 70235481) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate
PubChem CID70235481
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Nametert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C22H25F2NO4/c1-22(2,3)29-21(27)25-19(14-28-18-12-16(23)11-17(24)13-18)20(26)10-9-15-7-5-4-6-8-15/h4-8,11-13,19H,9-10,14H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyNVUYZSZKYAGADC-IBGZPJMESA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate
CID 143972967
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate (CID 70235481) is tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1)C(=O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate?
The InChIKey is NVUYZSZKYAGADC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-22(2,3)29-21(27)25-19(14-28-18-12-16(23)11-17(24)13-18)20(26)10-9-15-7-5-4-6-8-15/h4-8,11-13,19H,9-10,14H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate has a molecular weight of 405.44 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 70235481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).