(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate

C9H16FNO3 — CID 67182782

IUPAC(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate
SMILESCC(C)(C)N1CC(F)C(OC(=O)O)C1
InChIInChI=1S/C9H16FNO3/c1-9(2,3)11-4-6(10)7(5-11)14-8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyYZUQMMMOCVPQHI-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.50
Rot. Bonds1

About (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate

(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate (PubChem CID 67182782) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate
PubChem CID67182782
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate
SMILESCC(C)(C)N1CC(F)C(OC(=O)O)C1
InChIInChI=1S/C9H16FNO3/c1-9(2,3)11-4-6(10)7(5-11)14-8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyYZUQMMMOCVPQHI-UHFFFAOYSA-N
XLogP1.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-tert-butyl-4-fluoropyrrolidin-3-ol
CID 159687975
(3R,4R)-1-tert-butyl-3,4-dimethoxypyrrolidine
CID 166649366
(4S)-1,3-ditert-butyl-4-fluoropyrrolidine
CID 153470719
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
(3R,4S)-1-tert-butyl-4-fluoro-N,N-dimethylpyrrolidin-3-amine
CID 130301851
1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
CID 154971064
[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
CID 46242326
methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 176615841
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
N-(1-tert-butylazetidin-3-yl)acetamide
CID 58877828
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
CID 89439908
1-tert-butylazetidine-3-thiol;methane
CID 157446837

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate?
The IUPAC name of (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate (CID 67182782) is (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate.
What is the SMILES notation for (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate?
The canonical SMILES for (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate is CC(C)(C)N1CC(F)C(OC(=O)O)C1.
What is the InChIKey of (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate?
The InChIKey is YZUQMMMOCVPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2,3)11-4-6(10)7(5-11)14-8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate?
(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate has a molecular weight of 205.23 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate is sourced from PubChem (CID 67182782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).