tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate

C20H31F3N2O5 — CID 161416733

IUPACtert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(O)C(N)=O)CC(F)(F)C1
InChIInChI=1S/C20H31F3N2O5/c1-17(2,3)30-16(29)25-12(8-19(21)6-4-5-7-19)13(26)9-18(14(27)15(24)28)10-20(22,23)11-18/h12,14,27H,4-11H2,1-3H3,(H2,24,28)(H,25,29)/t12-,14?/m0/s1
InChIKeyUGWQXHZXIBMINU-NBFOIZRFSA-N
MW436.47 g/mol
LogP2.77
Rot. Bonds8

About tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate (PubChem CID 161416733) has the molecular formula C20H31F3N2O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate
PubChem CID161416733
Molecular FormulaC20H31F3N2O5
Molecular Weight436.47 g/mol
Exact Mass436.22
IUPAC Nametert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(O)C(N)=O)CC(F)(F)C1
InChIInChI=1S/C20H31F3N2O5/c1-17(2,3)30-16(29)25-12(8-19(21)6-4-5-7-19)13(26)9-18(14(27)15(24)28)10-20(22,23)11-18/h12,14,27H,4-11H2,1-3H3,(H2,24,28)(H,25,29)/t12-,14?/m0/s1
InChIKeyUGWQXHZXIBMINU-NBFOIZRFSA-N
XLogP2.77
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(3S)-3-acetamido-4-(1-fluorocyclopentyl)-2-oxobutyl]-3-fluorocyclobutyl]-2-hydroxyacetamide
CID 157608290
ethyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate
CID 157941828
2-[1-[(3S)-3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-(1-methylcyclopentyl)-2-oxobutyl]cyclobutyl]-2-hydroxyacetic acid
CID 160340441
N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 162204317
tert-butyl N-[(2S)-1-[(6S)-6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59630754
tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59630860
N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]cyclopropanecarboxamide
CID 159667871
2-[1-[(3S)-3-(ethylcarbamoylamino)-4-(1-methylcyclopentyl)-2-oxobutyl]cyclobutyl]-2-hydroxyacetamide
CID 160476267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate (CID 161416733) is tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)CC1(C(O)C(N)=O)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is UGWQXHZXIBMINU-NBFOIZRFSA-N. The full InChI is InChI=1S/C20H31F3N2O5/c1-17(2,3)30-16(29)25-12(8-19(21)6-4-5-7-19)13(26)9-18(14(27)15(24)28)10-20(22,23)11-18/h12,14,27H,4-11H2,1-3H3,(H2,24,28)(H,25,29)/t12-,14?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 436.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161416733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).