tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate

C24H35BF2N2O5 — CID 164946118

IUPACtert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C24H35BF2N2O5/c1-21(2,3)32-20(31)29-18(19(30)28-17-13-24(26,27)14-17)12-15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25/h8-11,17-18H,12-14H2,1-7H3,(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyXHWCMKYDVNYXEV-SFHVURJKSA-N
MW480.36 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate (PubChem CID 164946118) has the molecular formula C24H35BF2N2O5 and a molecular weight of 480.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
PubChem CID164946118
Molecular FormulaC24H35BF2N2O5
Molecular Weight480.36 g/mol
Exact Mass480.26
IUPAC Nametert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C24H35BF2N2O5/c1-21(2,3)32-20(31)29-18(19(30)28-17-13-24(26,27)14-17)12-15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25/h8-11,17-18H,12-14H2,1-7H3,(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyXHWCMKYDVNYXEV-SFHVURJKSA-N
XLogP3.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-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

tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 170616298
tert-butyl (2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156758348
(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 159993731
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
CID 154651865
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 135049262
tert-butyl 2-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 67269266
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate (CID 164946118) is tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)NC1CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
The InChIKey is XHWCMKYDVNYXEV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35BF2N2O5/c1-21(2,3)32-20(31)29-18(19(30)28-17-13-24(26,27)14-17)12-15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25/h8-11,17-18H,12-14H2,1-7H3,(H,28,30)(H,29,31)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 480.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 164946118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).