[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H30FN3O4 — CID 24857734

IUPAC[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Nc1ccc(N2CCCC(OC(=O)N3C4CCC3CC(O)C4)C2)c(F)c1)C1CC1
InChIInChI=1S/C23H30FN3O4/c24-20-10-15(25-22(29)14-3-4-14)5-8-21(20)26-9-1-2-19(13-26)31-23(30)27-16-6-7-17(27)12-18(28)11-16/h5,8,10,14,16-19,28H,1-4,6-7,9,11-13H2,(H,25,29)
InChIKeyNXQUGYMADSRJQA-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.27
Rot. Bonds4

About [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 24857734) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID24857734
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Nc1ccc(N2CCCC(OC(=O)N3C4CCC3CC(O)C4)C2)c(F)c1)C1CC1
InChIInChI=1S/C23H30FN3O4/c24-20-10-15(25-22(29)14-3-4-14)5-8-21(20)26-9-1-2-19(13-26)31-23(30)27-16-6-7-17(27)12-18(28)11-16/h5,8,10,14,16-19,28H,1-4,6-7,9,11-13H2,(H,25,29)
InChIKeyNXQUGYMADSRJQA-UHFFFAOYSA-N
XLogP3.27
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(cyclopentanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] piperidine-1-carboxylate
CID 24856417
[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24856925
[1-(4-acetamido-2-fluorophenyl)piperidin-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 24857731
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-[3-fluoro-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]cyclopentanecarboxamide
CID 58653426
[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate
CID 24856683
[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 143520512
4-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopent-2-ene-1-carboxamide
CID 79209500
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 70930820
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol
CID 143229655

Frequently Asked Questions

What is the IUPAC name of [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 24857734) is [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(Nc1ccc(N2CCCC(OC(=O)N3C4CCC3CC(O)C4)C2)c(F)c1)C1CC1.
What is the InChIKey of [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NXQUGYMADSRJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c24-20-10-15(25-22(29)14-3-4-14)5-8-21(20)26-9-1-2-19(13-26)31-23(30)27-16-6-7-17(27)12-18(28)11-16/h5,8,10,14,16-19,28H,1-4,6-7,9,11-13H2,(H,25,29).
What are the key properties of [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 24857734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).