tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate

C17H29F2NO3 — CID 70228636

IUPACtert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COCC1CCCCC1
InChIInChI=1S/C17H29F2NO3/c1-16(2,3)23-15(21)20-12-17(18,19)9-14(20)11-22-10-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyCEQVUNRHUWLSSV-AWEZNQCLSA-N
MW333.42 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 70228636) has the molecular formula C17H29F2NO3 and a molecular weight of 333.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID70228636
Molecular FormulaC17H29F2NO3
Molecular Weight333.42 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COCC1CCCCC1
InChIInChI=1S/C17H29F2NO3/c1-16(2,3)23-15(21)20-12-17(18,19)9-14(20)11-22-10-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyCEQVUNRHUWLSSV-AWEZNQCLSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 70228636) is tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COCC1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is CEQVUNRHUWLSSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29F2NO3/c1-16(2,3)23-15(21)20-12-17(18,19)9-14(20)11-22-10-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 333.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 70228636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).