tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate

C22H30FN3O5 — CID 86751934

IUPACtert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)N2CCOCC2)C(c2ccccc2F)N1C(=O)CN
InChIInChI=1S/C22H30FN3O5/c1-22(2,3)31-21(29)17-12-15(20(28)25-8-10-30-11-9-25)19(26(17)18(27)13-24)14-6-4-5-7-16(14)23/h4-7,15,17,19H,8-13,24H2,1-3H3
InChIKeyQQPHJWKUQHUECZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.24
Rot. Bonds4

About tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate

tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 86751934) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID86751934
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Nametert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)N2CCOCC2)C(c2ccccc2F)N1C(=O)CN
InChIInChI=1S/C22H30FN3O5/c1-22(2,3)31-21(29)17-12-15(20(28)25-8-10-30-11-9-25)19(26(17)18(27)13-24)14-6-4-5-7-16(14)23/h4-7,15,17,19H,8-13,24H2,1-3H3
InChIKeyQQPHJWKUQHUECZ-UHFFFAOYSA-N
XLogP1.24
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate (CID 86751934) is tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(C(=O)N2CCOCC2)C(c2ccccc2F)N1C(=O)CN.
What is the InChIKey of tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QQPHJWKUQHUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-22(2,3)31-21(29)17-12-15(20(28)25-8-10-30-11-9-25)19(26(17)18(27)13-24)14-6-4-5-7-16(14)23/h4-7,15,17,19H,8-13,24H2,1-3H3.
What are the key properties of tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86751934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).