1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride

C14H20ClF7N2O3 — CID 18606686

IUPAC1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride
SMILESCC(C)N(CC(=O)[C@@H]1CCCN1)C(=O)OC(F)(F)C(F)(F)C(F)(F)CF.Cl
InChIInChI=1S/C14H19F7N2O3.ClH/c1-8(2)23(6-10(24)9-4-3-5-22-9)11(25)26-14(20,21)13(18,19)12(16,17)7-15;/h8-9,22H,3-7H2,1-2H3;1H/t9-;/m0./s1
InChIKeyWRYZIQQLPYGNIA-FVGYRXGTSA-N
MW432.76 g/mol
LogP3.41
Rot. Bonds8

About 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride

1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride (PubChem CID 18606686) has the molecular formula C14H20ClF7N2O3 and a molecular weight of 432.76 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride
PubChem CID18606686
Molecular FormulaC14H20ClF7N2O3
Molecular Weight432.76 g/mol
Exact Mass432.11
IUPAC Name1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride
SMILESCC(C)N(CC(=O)[C@@H]1CCCN1)C(=O)OC(F)(F)C(F)(F)C(F)(F)CF.Cl
InChIInChI=1S/C14H19F7N2O3.ClH/c1-8(2)23(6-10(24)9-4-3-5-22-9)11(25)26-14(20,21)13(18,19)12(16,17)7-15;/h8-9,22H,3-7H2,1-2H3;1H/t9-;/m0./s1
InChIKeyWRYZIQQLPYGNIA-FVGYRXGTSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate
CID 70092529
methyl 2-[propan-2-yl(pyrrolidine-2-carbonyl)amino]acetate
CID 60947765
2-[propan-2-yl(pyrrolidine-2-carbonyl)amino]acetic acid
CID 61159901
(2R)-N-(2-hydroxyethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 93173809
O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
CID 88657360
(2S)-N-propan-2-yl-N-propylpyrrolidine-2-carboxamide
CID 61156228
1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 46863476
O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate
CID 88660859
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 54871879
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
N-[2-[ethyl(propan-2-yl)amino]ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119874329

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride?
The IUPAC name of 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride (CID 18606686) is 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride is CC(C)N(CC(=O)[C@@H]1CCCN1)C(=O)OC(F)(F)C(F)(F)C(F)(F)CF.Cl.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride?
The InChIKey is WRYZIQQLPYGNIA-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H19F7N2O3.ClH/c1-8(2)23(6-10(24)9-4-3-5-22-9)11(25)26-14(20,21)13(18,19)12(16,17)7-15;/h8-9,22H,3-7H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride?
1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride has a molecular weight of 432.76 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride is sourced from PubChem (CID 18606686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).