tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate

C18H29FN2O5 — CID 58778620

IUPACtert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29FN2O5/c1-18(2,3)26-17(24)21-10-12(19)9-14(21)15(22)20-13-7-5-11(6-8-13)16(23)25-4/h11-14H,5-10H2,1-4H3,(H,20,22)/t11?,12-,13?,14-/m0/s1
InChIKeyRQGUDWCEBWPICN-YIOUJQMASA-N
MW372.44 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58778620) has the molecular formula C18H29FN2O5 and a molecular weight of 372.44 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58778620
Molecular FormulaC18H29FN2O5
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29FN2O5/c1-18(2,3)26-17(24)21-10-12(19)9-14(21)15(22)20-13-7-5-11(6-8-13)16(23)25-4/h11-14H,5-10H2,1-4H3,(H,20,22)/t11?,12-,13?,14-/m0/s1
InChIKeyRQGUDWCEBWPICN-YIOUJQMASA-N
XLogP2.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate (CID 58778620) is tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RQGUDWCEBWPICN-YIOUJQMASA-N. The full InChI is InChI=1S/C18H29FN2O5/c1-18(2,3)26-17(24)21-10-12(19)9-14(21)15(22)20-13-7-5-11(6-8-13)16(23)25-4/h11-14H,5-10H2,1-4H3,(H,20,22)/t11?,12-,13?,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).