tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate

C19H28F3N3O5 — CID 54768003

IUPACtert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(N)=O)CC(F)(F)C1
InChIInChI=1S/C19H28F3N3O5/c1-16(2,3)30-15(29)24-11(8-17(20)6-4-5-7-17)14(28)25-18(12(26)13(23)27)9-19(21,22)10-18/h11H,4-10H2,1-3H3,(H2,23,27)(H,24,29)(H,25,28)/t11-/m0/s1
InChIKeyDISCFLYMUHMAFJ-NSHDSACASA-N
MW435.44 g/mol
LogP1.89
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54768003) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate
PubChem CID54768003
Molecular FormulaC19H28F3N3O5
Molecular Weight435.44 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(N)=O)CC(F)(F)C1
InChIInChI=1S/C19H28F3N3O5/c1-16(2,3)30-15(29)24-11(8-17(20)6-4-5-7-17)14(28)25-18(12(26)13(23)27)9-19(21,22)10-18/h11H,4-10H2,1-3H3,(H2,23,27)(H,24,29)(H,25,28)/t11-/m0/s1
InChIKeyDISCFLYMUHMAFJ-NSHDSACASA-N
XLogP1.89
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate
CID 71476849
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
CID 175899168
tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate
CID 53258913
tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate
CID 123659156
[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 86639447
methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
CID 100942054
methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648
methyl 3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233636
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163651503
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
cis-(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylic acid
CID 132542531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate (CID 54768003) is tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(N)=O)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DISCFLYMUHMAFJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H28F3N3O5/c1-16(2,3)30-15(29)24-11(8-17(20)6-4-5-7-17)14(28)25-18(12(26)13(23)27)9-19(21,22)10-18/h11H,4-10H2,1-3H3,(H2,23,27)(H,24,29)(H,25,28)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 435.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54768003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).