tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate

C19H33FN2O4 — CID 90020281

IUPACtert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)NC2CCCC(C)(C)C2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C19H33FN2O4/c1-18(2,3)26-17(24)22-11-13(20)15(25-6)14(22)16(23)21-12-8-7-9-19(4,5)10-12/h12-15H,7-11H2,1-6H3,(H,21,23)/t12?,13-,14-,15+/m0/s1
InChIKeyNHZJBJYCMUVDBA-WIGRTHMWSA-N
MW372.48 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate (PubChem CID 90020281) has the molecular formula C19H33FN2O4 and a molecular weight of 372.48 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
PubChem CID90020281
Molecular FormulaC19H33FN2O4
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Nametert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)NC2CCCC(C)(C)C2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C19H33FN2O4/c1-18(2,3)26-17(24)22-11-13(20)15(25-6)14(22)16(23)21-12-8-7-9-19(4,5)10-12/h12-15H,7-11H2,1-6H3,(H,21,23)/t12?,13-,14-,15+/m0/s1
InChIKeyNHZJBJYCMUVDBA-WIGRTHMWSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate (CID 90020281) is tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate is CO[C@H]1[C@@H](C(=O)NC2CCCC(C)(C)C2)N(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is NHZJBJYCMUVDBA-WIGRTHMWSA-N. The full InChI is InChI=1S/C19H33FN2O4/c1-18(2,3)26-17(24)22-11-13(20)15(25-6)14(22)16(23)21-12-8-7-9-19(4,5)10-12/h12-15H,7-11H2,1-6H3,(H,21,23)/t12?,13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 372.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90020281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).