tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide

C21H35F2N3O5 — CID 143146346

IUPACtert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(=O)CC1)C(=O)N1CCC(F)(F)C1.CN(C)C=O
InChIInChI=1S/C18H28F2N2O4.C3H7NO/c1-17(2,3)26-16(25)21-14(10-12-4-6-13(23)7-5-12)15(24)22-9-8-18(19,20)11-22;1-4(2)3-5/h12,14H,4-11H2,1-3H3,(H,21,25);3H,1-2H3/t14-;/m0./s1
InChIKeySLEHBTONDZPJBX-UQKRIMTDSA-N
MW447.52 g/mol
LogP2.60
Rot. Bonds5

About tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide

tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide (PubChem CID 143146346) has the molecular formula C21H35F2N3O5 and a molecular weight of 447.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide
PubChem CID143146346
Molecular FormulaC21H35F2N3O5
Molecular Weight447.52 g/mol
Exact Mass447.25
IUPAC Nametert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(=O)CC1)C(=O)N1CCC(F)(F)C1.CN(C)C=O
InChIInChI=1S/C18H28F2N2O4.C3H7NO/c1-17(2,3)26-16(25)21-14(10-12-4-6-13(23)7-5-12)15(24)22-9-8-18(19,20)11-22;1-4(2)3-5/h12,14H,4-11H2,1-3H3,(H,21,25);3H,1-2H3/t14-;/m0./s1
InChIKeySLEHBTONDZPJBX-UQKRIMTDSA-N
XLogP2.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid
CID 143146349
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 143146338
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 70270386
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide?
The IUPAC name of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide (CID 143146346) is tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide is CC(C)(C)OC(=O)N[C@@H](CC1CCC(=O)CC1)C(=O)N1CCC(F)(F)C1.CN(C)C=O.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide?
The InChIKey is SLEHBTONDZPJBX-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H28F2N2O4.C3H7NO/c1-17(2,3)26-16(25)21-14(10-12-4-6-13(23)7-5-12)15(24)22-9-8-18(19,20)11-22;1-4(2)3-5/h12,14H,4-11H2,1-3H3,(H,21,25);3H,1-2H3/t14-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide?
tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide has a molecular weight of 447.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide is sourced from PubChem (CID 143146346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).