[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate

C18H24F2N2O3 — CID 90709878

IUPAC[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(F)(F)Cc2ccccc2)C1
InChIInChI=1S/C18H24F2N2O3/c1-17(2,3)21-16(24)25-14-9-10-22(12-14)15(23)18(19,20)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,24)
InChIKeyOUHQTVBUAVLUNH-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.99
Rot. Bonds4

About [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate

[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 90709878) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID90709878
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(F)(F)Cc2ccccc2)C1
InChIInChI=1S/C18H24F2N2O3/c1-17(2,3)21-16(24)25-14-9-10-22(12-14)15(23)18(19,20)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,24)
InChIKeyOUHQTVBUAVLUNH-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-benzylpyrrolidin-3-yl] N-tert-butylcarbamate
CID 175027236
N-[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154801356
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
(1-carbamoylpiperidin-4-yl) N-tert-butylcarbamate
CID 90693574
(1-benzylpiperidin-4-yl) N-(1,1-diphenylethyl)carbamate
CID 10693138
2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid
CID 167825746
(1-benzylpyrrolidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 53235333
[(3R)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 175578159
[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
CID 122691367
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
(1-ethylpiperidin-4-yl) N-tert-butylcarbamate
CID 174424226
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate (CID 90709878) is [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(C(=O)C(F)(F)Cc2ccccc2)C1.
What is the InChIKey of [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is OUHQTVBUAVLUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c1-17(2,3)21-16(24)25-14-9-10-22(12-14)15(23)18(19,20)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,24).
What are the key properties of [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 354.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90709878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).