tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate

C18H25FN2O4 — CID 146123662

IUPACtert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
SMILESCOc1ccc(F)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-9-5-6-13(11-21)20-16(22)14-10-12(19)7-8-15(14)24-4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyOTTDTLDTPOSSRH-ZDUSSCGKSA-N
MW352.41 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate (PubChem CID 146123662) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
PubChem CID146123662
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Nametert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
SMILESCOc1ccc(F)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-9-5-6-13(11-21)20-16(22)14-10-12(19)7-8-15(14)24-4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyOTTDTLDTPOSSRH-ZDUSSCGKSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate (CID 146123662) is tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate is COc1ccc(F)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is OTTDTLDTPOSSRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-9-5-6-13(11-21)20-16(22)14-10-12(19)7-8-15(14)24-4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 146123662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).