tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate

C10H18F2N2O2 — CID 11287798

IUPACtert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC1C(F)F
InChIInChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12/h6-8,13H,4-5H2,1-3H3,(H,14,15)
InChIKeySPVLYYWTWMUWDD-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 11287798) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate
PubChem CID11287798
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Nametert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC1C(F)F
InChIInChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12/h6-8,13H,4-5H2,1-3H3,(H,14,15)
InChIKeySPVLYYWTWMUWDD-UHFFFAOYSA-N
XLogP1.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine
CID 2761404
(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine
CID 1514396
tert-butyl [(3S)-1-cyanopyrrolidin-3-yl]carbamate
CID 59028747
tert-butyl N-((pyrrolidin-3-yl)methyl)carbamate
CID 4250767
(3R)-(+)-3-(tert-Butoxycarbonylamino)pyrrolidine
CID 1514397
tert-butyl N-(pyrrolidin-3-yl)carbamate
CID 2757234
tert-Butyl (R)-(1-cyanopyrrolidin-3-yl)carbamate
CID 70695553
tert-butyl (3S)-3-(methylamino)pyrrolidine-1-carboxylate
CID 45089548
1,1-Dimethylethyl (3S,4R)-3-amino-4-fluoro-1-pyrrolidinecarboxylate
CID 45489886
tert-Butyl 3-(methylamino)pyrrolidine-1-carboxylate
CID 45089533
rac-tert-butyl N-[(3R,4S)-4-methylpyrrolidin-3-yl]carbamate
CID 53686699
(S)-3-N-Boc-aminomethyl pyrrolidine
CID 1519426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate (CID 11287798) is tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CNCC1C(F)F.
What is the InChIKey of tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is SPVLYYWTWMUWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12/h6-8,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 236.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(difluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 11287798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).