(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid

C22H29F3N2O5 — CID 155830202

IUPAC(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c1-24-17-6-4-15(5-7-17)13-22-8-9-25-19-11-16(10-18(19)22)20(23)21-12-14-2-3-14;3-2(4,5)1(6)7/h4-7,14,16,18-19H,2-3,8-13H2,1H3,(H,21,23);(H,6,7)/t16-,18+,19+;/m0./s1
InChIKeyGBERBPXKOFKKCW-MBHUSPCXSA-N
MW458.48 g/mol
LogP2.83
Rot. Bonds6

About (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid

(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155830202) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155830202
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c1-24-17-6-4-15(5-7-17)13-22-8-9-25-19-11-16(10-18(19)22)20(23)21-12-14-2-3-14;3-2(4,5)1(6)7/h4-7,14,16,18-19H,2-3,8-13H2,1H3,(H,21,23);(H,6,7)/t16-,18+,19+;/m0./s1
InChIKeyGBERBPXKOFKKCW-MBHUSPCXSA-N
XLogP2.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379442
(4aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155847564
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379441
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673
(3aR,6S,7aR)-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846322
(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(3-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155875892
(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823876
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155852638
(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171695859
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124796632
[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838753
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829244

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155830202) is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GBERBPXKOFKKCW-MBHUSPCXSA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c1-24-17-6-4-15(5-7-17)13-22-8-9-25-19-11-16(10-18(19)22)20(23)21-12-14-2-3-14;3-2(4,5)1(6)7/h4-7,14,16,18-19H,2-3,8-13H2,1H3,(H,21,23);(H,6,7)/t16-,18+,19+;/m0./s1.
What are the key properties of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).