tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate

C16H28FNO2 — CID 132938762

IUPACtert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1CC1CCCCC1
InChIInChI=1S/C16H28FNO2/c1-16(2,3)20-15(19)18-11-13(17)10-14(18)9-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyZRASHJNBLGEQMM-KBPBESRZSA-N
MW285.40 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 132938762) has the molecular formula C16H28FNO2 and a molecular weight of 285.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID132938762
Molecular FormulaC16H28FNO2
Molecular Weight285.40 g/mol
Exact Mass285.21
IUPAC Nametert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1CC1CCCCC1
InChIInChI=1S/C16H28FNO2/c1-16(2,3)20-15(19)18-11-13(17)10-14(18)9-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyZRASHJNBLGEQMM-KBPBESRZSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate (CID 132938762) is tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZRASHJNBLGEQMM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28FNO2/c1-16(2,3)20-15(19)18-11-13(17)10-14(18)9-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 285.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 132938762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).