tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate

C15H21F2N3O4 — CID 138047939

IUPACtert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CNC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C15H21F2N3O4/c1-15(2,3)24-14(23)19-10(8-21)7-18-13(22)20-12-6-9(16)4-5-11(12)17/h4-6,10,21H,7-8H2,1-3H3,(H,19,23)(H2,18,20,22)
InChIKeyMBYDRWIMGBILHO-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate (PubChem CID 138047939) has the molecular formula C15H21F2N3O4 and a molecular weight of 345.35 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate
PubChem CID138047939
Molecular FormulaC15H21F2N3O4
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CNC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C15H21F2N3O4/c1-15(2,3)24-14(23)19-10(8-21)7-18-13(22)20-12-6-9(16)4-5-11(12)17/h4-6,10,21H,7-8H2,1-3H3,(H,19,23)(H2,18,20,22)
InChIKeyMBYDRWIMGBILHO-UHFFFAOYSA-N
XLogP1.97
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
tert-butyl N-[1-hydroxy-3-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]propan-2-yl]carbamate
CID 138047938
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 163293047
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947128
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate (CID 138047939) is tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)CNC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is MBYDRWIMGBILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4/c1-15(2,3)24-14(23)19-10(8-21)7-18-13(22)20-12-6-9(16)4-5-11(12)17/h4-6,10,21H,7-8H2,1-3H3,(H,19,23)(H2,18,20,22).
What are the key properties of tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 345.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 138047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).