(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C11H19F2N3O2 — CID 154807693

IUPAC(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESNCC(F)(F)CNC(=O)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C11H19F2N3O2/c12-11(13,4-14)6-16-9(17)10-5-15-3-8(10)1-2-18-7-10/h8,15H,1-7,14H2,(H,16,17)/t8-,10+/m1/s1
InChIKeyKQCJYGUSJMFWBR-SCZZXKLOSA-N
MW263.29 g/mol
LogP-0.68
Rot. Bonds4

About (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 154807693) has the molecular formula C11H19F2N3O2 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID154807693
Molecular FormulaC11H19F2N3O2
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Name(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESNCC(F)(F)CNC(=O)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C11H19F2N3O2/c12-11(13,4-14)6-16-9(17)10-5-15-3-8(10)1-2-18-7-10/h8,15H,1-7,14H2,(H,16,17)/t8-,10+/m1/s1
InChIKeyKQCJYGUSJMFWBR-SCZZXKLOSA-N
XLogP-0.68
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

rac-(3aR,7aR)-N-methyl-octahydropyrano[3,4-c]pyrrole-7a-carboxamide hydrochloride
CID 132353982
N-(oxan-3-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710058
(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963602
(4-fluoropiperidin-1-yl)((3aR,7R,7aR)-octahydropyrano[3,4-c]pyrrol-7-yl)methanone
CID 124245215
(3aR,7aR)-N-methyl-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
CID 132367667
(3aS,7aS)-N-[(4-fluorocyclohexyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010624
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 138010661
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 138010665
(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010773
(3aS,7aS)-N-(2,2-difluorospiro[2.3]hexan-5-yl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010788
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone
CID 138010920
(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010995

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 154807693) is (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is NCC(F)(F)CNC(=O)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is KQCJYGUSJMFWBR-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H19F2N3O2/c12-11(13,4-14)6-16-9(17)10-5-15-3-8(10)1-2-18-7-10/h8,15H,1-7,14H2,(H,16,17)/t8-,10+/m1/s1.
What are the key properties of (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 263.29 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 154807693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).