(4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C10H17FN2O — CID 131154777

IUPAC(4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESFC1(CN2CCO[C@@H]3CNC[C@H]32)CC1
InChIInChI=1S/C10H17FN2O/c11-10(1-2-10)7-13-3-4-14-9-6-12-5-8(9)13/h8-9,12H,1-7H2/t8-,9-/m1/s1
InChIKeyPYGBTEQHZYPJIP-RKDXNWHRSA-N
MW200.26 g/mol
LogP0.16
Rot. Bonds2

About (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 131154777) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID131154777
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESFC1(CN2CCO[C@@H]3CNC[C@H]32)CC1
InChIInChI=1S/C10H17FN2O/c11-10(1-2-10)7-13-3-4-14-9-6-12-5-8(9)13/h8-9,12H,1-7H2/t8-,9-/m1/s1
InChIKeyPYGBTEQHZYPJIP-RKDXNWHRSA-N
XLogP0.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 131154777) is (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is FC1(CN2CCO[C@@H]3CNC[C@H]32)CC1.
What is the InChIKey of (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is PYGBTEQHZYPJIP-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17FN2O/c11-10(1-2-10)7-13-3-4-14-9-6-12-5-8(9)13/h8-9,12H,1-7H2/t8-,9-/m1/s1.
What are the key properties of (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 200.26 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[(1-fluorocyclopropyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 131154777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).