[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate

C26H37FN2O5 — CID 44716931

IUPAC[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
SMILESC[C@]1(CO)C2CC[C@@H](O)[C@@H](CC(=O)N3CCCC3)[C@]2(C)CC[C@H]1OC(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H37FN2O5/c1-25-11-10-22(34-24(33)28-18-7-5-6-17(27)14-18)26(2,16-30)21(25)9-8-20(31)19(25)15-23(32)29-12-3-4-13-29/h5-7,14,19-22,30-31H,3-4,8-13,15-16H2,1-2H3,(H,28,33)/t19-,20-,21?,22-,25+,26+/m1/s1
InChIKeyOXRVXRPQJMNQAQ-RDRNDQBRSA-N
MW476.59 g/mol
LogP3.94
Rot. Bonds5

About [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate

[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate (PubChem CID 44716931) has the molecular formula C26H37FN2O5 and a molecular weight of 476.59 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
PubChem CID44716931
Molecular FormulaC26H37FN2O5
Molecular Weight476.59 g/mol
Exact Mass476.27
IUPAC Name[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
SMILESC[C@]1(CO)C2CC[C@@H](O)[C@@H](CC(=O)N3CCCC3)[C@]2(C)CC[C@H]1OC(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H37FN2O5/c1-25-11-10-22(34-24(33)28-18-7-5-6-17(27)14-18)26(2,16-30)21(25)9-8-20(31)19(25)15-23(32)29-12-3-4-13-29/h5-7,14,19-22,30-31H,3-4,8-13,15-16H2,1-2H3,(H,28,33)/t19-,20-,21?,22-,25+,26+/m1/s1
InChIKeyOXRVXRPQJMNQAQ-RDRNDQBRSA-N
XLogP3.94
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate (CID 44716931) is [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate is C[C@]1(CO)C2CC[C@@H](O)[C@@H](CC(=O)N3CCCC3)[C@]2(C)CC[C@H]1OC(=O)Nc1cccc(F)c1.
What is the InChIKey of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?
The InChIKey is OXRVXRPQJMNQAQ-RDRNDQBRSA-N. The full InChI is InChI=1S/C26H37FN2O5/c1-25-11-10-22(34-24(33)28-18-7-5-6-17(27)14-18)26(2,16-30)21(25)9-8-20(31)19(25)15-23(32)29-12-3-4-13-29/h5-7,14,19-22,30-31H,3-4,8-13,15-16H2,1-2H3,(H,28,33)/t19-,20-,21?,22-,25+,26+/m1/s1.
What are the key properties of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 476.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 44716931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).