1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

C19H26FN3O4 — CID 25338272

IUPAC1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C19H26FN3O4/c20-13-3-1-11(2-4-13)9-22-15-14-10-26-19(27-14)16(17(15)24)23-7-5-12(6-8-23)18(21)25/h1-4,12,14-17,19,22,24H,5-10H2,(H2,21,25)/t14-,15-,16-,17+,19-/m1/s1
InChIKeyRVOGUJWVVJVYDS-ZQOJQMTGSA-N
MW379.43 g/mol
LogP-0.03
Rot. Bonds5

About 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (PubChem CID 25338272) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
PubChem CID25338272
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C19H26FN3O4/c20-13-3-1-11(2-4-13)9-22-15-14-10-26-19(27-14)16(17(15)24)23-7-5-12(6-8-23)18(21)25/h1-4,12,14-17,19,22,24H,5-10H2,(H2,21,25)/t14-,15-,16-,17+,19-/m1/s1
InChIKeyRVOGUJWVVJVYDS-ZQOJQMTGSA-N
XLogP-0.03
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (CID 25338272) is 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The InChIKey is RVOGUJWVVJVYDS-ZQOJQMTGSA-N. The full InChI is InChI=1S/C19H26FN3O4/c20-13-3-1-11(2-4-13)9-22-15-14-10-26-19(27-14)16(17(15)24)23-7-5-12(6-8-23)18(21)25/h1-4,12,14-17,19,22,24H,5-10H2,(H2,21,25)/t14-,15-,16-,17+,19-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide has a molecular weight of 379.43 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25338272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).