tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C16H28F2N2O3 — CID 118303198

IUPACtert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCOC[C@H]1CC(F)(F)CN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F2N2O3/c1-15(2,3)23-14(21)19-7-5-12(6-8-19)20-11-16(17,18)9-13(20)10-22-4/h12-13H,5-11H2,1-4H3/t13-/m1/s1
InChIKeyPPXAQFMQZQEOGM-CYBMUJFWSA-N
MW334.41 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 118303198) has the molecular formula C16H28F2N2O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID118303198
Molecular FormulaC16H28F2N2O3
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCOC[C@H]1CC(F)(F)CN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F2N2O3/c1-15(2,3)23-14(21)19-7-5-12(6-8-19)20-11-16(17,18)9-13(20)10-22-4/h12-13H,5-11H2,1-4H3/t13-/m1/s1
InChIKeyPPXAQFMQZQEOGM-CYBMUJFWSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001211
Tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
Tert-butyl 3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 54764477
4-[(2-Methoxy-ethyl)-(2,2,2-trifluoro-ethyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 57494009
tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
CID 58044402
tert-butyl (2S)-2-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 66592318
tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
CID 70803116
tert-butyl (2R,4S)-4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 70846015
Tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 78152952
Tert-butyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 87962505
tert-butyl (2S)-2-(1,1-difluoroethoxymethyl)pyrrolidine-1-carboxylate
CID 90124937
Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 117688748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 118303198) is tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is COC[C@H]1CC(F)(F)CN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PPXAQFMQZQEOGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28F2N2O3/c1-15(2,3)23-14(21)19-7-5-12(6-8-19)20-11-16(17,18)9-13(20)10-22-4/h12-13H,5-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118303198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).