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

C18H29FN2O5 — CID 139988677

IUPACtert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCCC2(F)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29FN2O5/c1-17(2,3)26-15(23)18(19)10-5-11-21(18)16(24)20-13-8-6-12(7-9-13)14(22)25-4/h12-13H,5-11H2,1-4H3,(H,20,24)
InChIKeyBQHDMVQXGXGPOV-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.53
Rot. Bonds3

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

tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 139988677) has the molecular formula C18H29FN2O5 and a molecular weight of 372.44 g/mol. Its IUPAC name is tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID139988677
Molecular FormulaC18H29FN2O5
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Nametert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCCC2(F)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29FN2O5/c1-17(2,3)26-15(23)18(19)10-5-11-21(18)16(24)20-13-8-6-12(7-9-13)14(22)25-4/h12-13H,5-11H2,1-4H3,(H,20,24)
InChIKeyBQHDMVQXGXGPOV-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate (CID 139988677) is tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCC(NC(=O)N2CCCC2(F)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is BQHDMVQXGXGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O5/c1-17(2,3)26-15(23)18(19)10-5-11-21(18)16(24)20-13-8-6-12(7-9-13)14(22)25-4/h12-13H,5-11H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139988677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).