(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C20H29F3N2O5 — CID 127021401

IUPAC(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@@H]2O[C@@H](COCC3CC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3.C2HF3O2/c1-12-16(13(2)23-19-12)9-20-8-7-18-17(20)6-5-15(22-18)11-21-10-14-3-4-14;3-2(4,5)1(6)7/h14-15,17-18H,3-11H2,1-2H3;(H,6,7)/t15-,17+,18+;/m1./s1
InChIKeyKTRKJNXIWAKTQH-URVXVIKDSA-N
MW434.46 g/mol
LogP3.47
Rot. Bonds6

About (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127021401) has the molecular formula C20H29F3N2O5 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127021401
Molecular FormulaC20H29F3N2O5
Molecular Weight434.46 g/mol
Exact Mass434.20
IUPAC Name(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@@H]2O[C@@H](COCC3CC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3.C2HF3O2/c1-12-16(13(2)23-19-12)9-20-8-7-18-17(20)6-5-15(22-18)11-21-10-14-3-4-14;3-2(4,5)1(6)7/h14-15,17-18H,3-11H2,1-2H3;(H,6,7)/t15-,17+,18+;/m1./s1
InChIKeyKTRKJNXIWAKTQH-URVXVIKDSA-N
XLogP3.47
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127021401) is (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC[C@@H]2O[C@@H](COCC3CC3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is KTRKJNXIWAKTQH-URVXVIKDSA-N. The full InChI is InChI=1S/C18H28N2O3.C2HF3O2/c1-12-16(13(2)23-19-12)9-20-8-7-18-17(20)6-5-15(22-18)11-21-10-14-3-4-14;3-2(4,5)1(6)7/h14-15,17-18H,3-11H2,1-2H3;(H,6,7)/t15-,17+,18+;/m1./s1.
What are the key properties of (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).